Molecule Details

MAR-TRE-143fb005-19 View Submission
COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1
Molecular Properties
SMILES:
COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1
MW: 330.13
Fraction sp3: 0.29
HBA: 4
HBD: 2
Rotatable Bonds: 7
TPSA: 51.02
cLogP: 2.68
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

quaternary nitrogen

Thiols

Filter74_thiol

thiols

thiol

Unbranched chain

thioles_(not_aromatic)

COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-30
0.686

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FC(F)(F)COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-16
0.667

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COCCCOc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1

MAR-TRE-143fb005-3
0.635

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COCCCOc1cc(CS)[n+](-c2nc3ccccc3[nH]2)cc1C

MAR-TRE-143fb005-24
0.585

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1OC

MAR-TRE-143fb005-28
0.561

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-13
0.554

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COc1cc(CS)[n+](-c2nc3ccccc3[nH]2)cc1C

MAR-TRE-143fb005-29
0.481

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COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)cc3CS)[nH]c2c1

MAR-TRE-143fb005-12
0.466

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COc1cc[n+](-c2nc3ccc(OC)cc3[nH]2)c(CS)c1

MAR-TRE-143fb005-22
0.463

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-25
0.457

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1OC

MAR-TRE-143fb005-31
0.457

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COc1ccc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-37
0.444

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Cc1c[n+](-c2nc3ccccc3[nH]2)c(CS)cc1OCC(F)(F)F

MAR-TRE-143fb005-14
0.438

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COc1c(OCC(F)(F)F)cc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-20
0.438

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COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1

MAR-TRE-143fb005-6
0.418

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FC(F)(F)COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1

MAR-TRE-143fb005-4
0.417

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COc1cc(C)c[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-34
0.412

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Cc1c(OCC(F)(F)F)cc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-17
0.411

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COCCCOc1cc[n+](-c2nc3ccc(OC)cc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-7
0.385

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COCCCOc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-1
0.365

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COc1ccc2nc(-[n+]3cc(C)c(OC)cc3CS)[nH]c2c1

MAR-TRE-143fb005-23
0.312

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COc1ccc2nc(-[n+]3cccc(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-36
0.301

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COc1ccc2nc(-[n+]3ccc(OC)c(C)c3CS)[nH]c2c1

MAR-TRE-143fb005-15
0.301

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COc1ccc2nc(-[n+]3ccc(OC)c(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-27
0.301

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COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)c(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-11
0.300

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COc1ccc2nc(-[n+]3cc(C)c(OCC(F)(F)F)cc3CS)[nH]c2c1

MAR-TRE-143fb005-8
0.297

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COc1cc(CS)[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)cc1C

MAR-TRE-143fb005-9
0.294

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COc1ccc[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)c1CS

MAR-TRE-143fb005-35
0.293

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COc1cc(CS)[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)cc1C

MAR-TRE-143fb005-18
0.293

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COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)c(C)c3CS)[nH]c2c1

MAR-TRE-143fb005-10
0.287

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CC(O)CNCc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-1
0.286

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COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-5
0.284

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COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1OC

MAR-TRE-143fb005-26
0.284

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CS(=O)(=O)Cc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-39
0.278

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Cc1c[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)cc1OCC(F)(F)F

MAR-TRE-143fb005-2
0.275

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COc1ccc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c1CS

MAR-TRE-143fb005-39
0.275

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Cc1c(OCC(F)(F)F)cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c1CS

MAR-TRE-143fb005-21
0.264

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COc1ccc2nc(-[n+]3cc(C)cc(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-33
0.258

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O=C(O)CCc1nc2ccccc2[nH]1

MAR-TRE-ebcc4ad6-45
0.256

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O=C(CCCNC(=O)c1cccc(F)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-83
0.255

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COc1ccc2c(C(=O)NNc3nc4ccccc4[nH]3)cc(=O)[nH]c2c1

ALP-UNI-ed5cdfd2-1
0.255

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ClCc1ncc(NCc2nc3ccccc3[nH]2)[nH]1

MAR-TRE-87acfbcc-73
0.253

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COc1cc(C)c[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)c1CS

MAR-TRE-143fb005-32
0.252

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O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-41
0.250

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CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.248

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COc1cc(C)c[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c1CS

MAR-TRE-143fb005-38
0.245

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.245

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O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-57
0.243

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CCN(C)CNc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-2
0.241

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O=C(CCc1nc2ccccc2[nH]1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-66
0.238

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.236

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Cl[Au+]=c1n(Cc2nc3ccccc3[nH]2)ccn1Cc1nc2ccccc2[nH]1

MAR-TRE-d3c2bf0e-16
0.236

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Cc1cc(-c2nc3ccccc3[nH]2)ccc1O

CAS-DEP-751a2458-2
0.236

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NC(=O)CCCNC(=O)NCc1ccccc1-c1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-44
0.236

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O=C(NCc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-7
0.235

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O=c1[nH]cccc1CNc1nc2ccccc2[nH]1

SWA-SYN-40d44a84-4
0.234

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ClCc1n[nH]cc1NCc1nc2ccccc2[nH]1

MAR-TRE-423310b6-61
0.232

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COc1cccc(C(NC(=O)Cc2cccc(Cl)c2)c2nc3ccccc3[nH]2)c1

ALP-POS-ddb41b15-9
0.230

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N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2

MAR-TRE-14ce9fd6-40
0.229

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CS(=O)(=O)c1ccc(CNc2nc3ccccc3[nH]2)s1

JAR-KUA-672ec752-12
0.227

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O=C(NNc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2cc(F)ccc12

ALP-UNI-ed5cdfd2-2
0.226

View
Oc1ccccc1CNc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-25
0.225

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Oc1nc(Cc2nc3ccccc3[nH]2)c(CCl)o1

MAR-TRE-8a25d817-28
0.223

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O=C(CCl)n1cc(-c2nc3ccccc3[nH]2)c2ccc(O)cc21

SEB-HKI-06b43755-1
0.223

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c1ccc(C2(COc3ccccc3CNc3nc4ccccc4[nH]3)CCCC2)nc1

MAK-UNK-1bb0b7ee-5
0.223

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COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1

BAR-COM-4e090d3a-22
0.221

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O=C(CCc1nc2ccccc2[nH]1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-41
0.220

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.218

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CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-3
0.214

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O=C(NCCSc1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-58
0.214

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O=S1(=O)CC(Oc2ccccc2CNc2nc3ccccc3[nH]2)C1

MAK-UNK-1bb0b7ee-12
0.214

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c1ccc(CN2CCOC(COc3ccccc3CNc3nc4ccccc4[nH]3)C2)cc1

MAK-UNK-a7992eb3-19
0.213

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c1ccc(Oc2ccccc2CNc2nc3ccccc3[nH]2)nc1

MAK-UNK-1bb0b7ee-9
0.212

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O=C(NNc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2ccc(F)cc12

ALP-UNI-ed5cdfd2-3
0.211

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FC(F)c1ccccc1CNc1nc2ccccc2[nH]1

SWA-SYN-40d44a84-5
0.211

View
Oc1ccccc1CN1CCN(c2nc3ccccc3[nH]2)CC1

SWA-SYN-40d44a84-1
0.204

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O=C(NNc1nc2ccccc2[nH]1)c1cc(O)nc2ccccc12

WIL-UNI-d4749f31-37
0.202

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O=C(CCc1nc2ccccc2[nH]1)N1CCC(CCc2ccccc2)CC1

RED-RED-10c9212c-19
0.200

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O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1nc2ccccc2[nH]1

ALP-POS-a30bcdb4-1
0.200

View
c1ccc(OC2CCN(Cc3ccsc3)CC2)c(CNc2nc3ccccc3[nH]2)c1

MAK-UNK-a7992eb3-12
0.200

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Oc1ccc(CN2CCNCC2)cc1CNc1nc2ccccc2[nH]1

MAK-UNK-1ac43cfa-1
0.198

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O=C(CNC(=O)NCCc1nc2ccccc2[nH]1)Nc1ccccc1

AAR-UNI-c25c2f1e-52
0.198

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O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nc3nc4ccccc4[nH]3)c2)N1

ALP-POS-a30bcdb4-2
0.197

View
O=C(Nc1ccccc1Sc1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-12
0.196

View
O=C(NCCOc1cccc(Oc2cccc(=O)[nH]2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-15
0.195

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COCc1cc(C)nc(SCCOc2ccccc2)c1C#N

MAR-TRE-a3327163-72
0.194

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O=C(Oc1cncc(Cl)c1)c1cc2ccccc2[nH]1

OLE-CAR-5b17bec5-3
0.194

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O=C(NCCOc1cccc(Oc2cccnc2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-16
0.193

View
O=C(NC(Cc1ccc(O)cc1)c1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-20
0.193

View
O=C(NNc1nc2ccccc2s1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-8
0.193

View
COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1

MAR-TRE-4f781e27-83
0.192

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N#Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1

MAR-TRE-1c920f6f-65
0.192

View
O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)C(=O)NC2=O

COM-UCB-8c7d23dc-2
0.189

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O=C(NCC(=O)N1CCCC1c1nc2ccccc2[nH]1)C1CCCC1

RED-RED-10c9212c-55
0.188

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)Oc1ccccc1CNc1nc2ccccc2[nH]1

MAK-UNK-1bb0b7ee-14
0.185

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COc1cc(Cl)cc(CC(=O)Nn2cnc3ccccc32)c1

MAT-POS-3b92565d-11
0.185

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COCCCNC(=O)C[C@H]1Sc2ncccc2N(C)C1=O

MAR-TRE-9c797165-81
0.185

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Cc1cccc(C(NC(=O)c2nc3ccccc3[nH]2)C(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-30
0.185

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O=C(NCCOc1ccccc1)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-5
0.184

View
CC1C(Oc2ccccc2CNc2nc3ccccc3[nH]2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-15
0.184

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 07 Jul 2020 13:46:09 +0000