Molecule Details

COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)cc3CS)[nH]c2c1
Check Availability on Manifold
Molecular Properties
SMILES:
COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)cc3CS)[nH]c2c1
MW: 370.08
Fraction sp3: 0.25
HBA: 4
HBD: 2
Rotatable Bonds: 5
TPSA: 51.02
cLogP: 3.22
Covalent Warhead:
Covalent Fragment:

quaternary nitrogen

Thiols

Filter74_thiol

thiols

thiol

thioles_(not_aromatic)

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

MAR-TRE-143fb005-22
0.735

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

MAR-TRE-143fb005-16
0.658

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

MAR-TRE-143fb005-4
0.651

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

MAR-TRE-143fb005-8
0.610

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

MAR-TRE-143fb005-10
0.598

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

MAR-TRE-143fb005-11
0.598

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

MAR-TRE-143fb005-23
0.519

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

MAR-TRE-143fb005-6
0.512

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

MAR-TRE-143fb005-30
0.506

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

MAR-TRE-143fb005-15
0.506

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

MAR-TRE-143fb005-27
0.506

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

MAR-TRE-143fb005-36
0.488

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

MAR-TRE-143fb005-3
0.474

View
COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-19
0.466

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

MAR-TRE-143fb005-7
0.457

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

MAR-TRE-143fb005-33
0.447

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

MAR-TRE-143fb005-18
0.418

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

MAR-TRE-143fb005-35
0.402

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

MAR-TRE-143fb005-2
0.400

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

MAR-TRE-143fb005-21
0.400

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

MAR-TRE-143fb005-20
0.387

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

MAR-TRE-143fb005-14
0.387

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

MAR-TRE-143fb005-17
0.376

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

MAR-TRE-143fb005-32
0.368

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

MAR-TRE-143fb005-9
0.343

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

MAR-TRE-143fb005-26
0.333

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

MAR-TRE-143fb005-5
0.333

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

MAR-TRE-143fb005-39
0.323

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

MAR-TRE-143fb005-29
0.315

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

MAR-TRE-143fb005-1
0.300

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

MAR-TRE-143fb005-25
0.293

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

MAR-TRE-143fb005-31
0.293

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

MAR-TRE-143fb005-38
0.291

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

MAR-TRE-143fb005-24
0.284

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

MAR-TRE-143fb005-37
0.283

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

MAR-TRE-143fb005-28
0.277

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

MAR-TRE-143fb005-13
0.262

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

MAR-TRE-143fb005-34
0.260

View
COc1ccc2nccc(C(=O)NN)c2c1

AMD-UAU-3d234461-1
0.231

View
COc1ccc2nc(C)cc(C(=O)NN)c2c1

MAT-POS-4e253971-3
0.215

View
COc1ccc2c3c([nH]c2c1)C(C)=NCC3

MAR-UCB-195bc32d-15
0.213

View
COc1ccc(CNc2cnc(CCl)[nH]2)c(OC)c1

MAR-TRE-87acfbcc-94
0.208

View
COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-14ce9fd6-77
0.200

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-37
0.197

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-b0bc6a46-22
0.197

View
COc1ccc2[nH]c3c(c2c1)CCNC3

JOH-MSK-a63bdd1d-8
0.194

View
COc1ccccc1OC(C)CNC(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-38
0.193

View
COc1ccc(-c2nc3ccc(-c4ccc(NCc5ccccc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-10
0.191

View
COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-c8e7a002-2
0.190

View
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4cc(F)ccc34)CC2)cc1

MAT-POS-590ac91e-65
0.190

View
CCC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-1
0.190

View
COc1ccc(NC(=O)CSc2ncc3c(c2C#N)CCC3)cc1

MAR-TRE-a3327163-71
0.189

View
COc1ccnc(C(=O)NCCc2nc(C)cc(=O)[nH]2)c1

MAR-TRE-c8530538-52
0.189

View
COc1ccc(-c2nc3ccc(-c4ccc(NCc5ccc(C(C)(C)C)cc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-11
0.188

View
COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3cc(OC)ccc23)c2cccc(Cl)c2)c1

ALP-POS-19e898d3-2
0.187

View
COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccc(F)cc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-9
0.186

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

ALP-POS-ddb41b15-9
0.186

View
O=C(Nc1nncn1C1CC1)C1CCOc2ccc(OCC(F)(F)F)cc21

JAG-UCB-c61058a9-37
0.185

View
COc1cccc(C(NC(=O)c2cncnc2)c2cccc(OC)c2)c1

MAR-TRE-92684b97-77
0.184

View
CCc1nc(SCC(=O)Nc2ccc(OC)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-16
0.183

View
COc1cccc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)c1

ALP-POS-02c6a514-25
0.183

View
COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1

BEN-DND-7e92b6ca-11
0.182

View
COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1

KRI-MAR-d2e3ef86-13
0.182

View
CCCCc1ccc(CNc2ccc(-c3ccc4nc(-c5ccc(OC)cc5)oc4c3)cn2)cc1

DRA-CSI-3ab97369-12
0.180

View
COc1ccc(Cc2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1

TAN-UNK-0373ceaf-1
0.180

View
COc1ccc2oc(-c3ccc(C(F)(F)F)cc3)cc(=O)c2c1

LYN-UNI-7bb260d6-1
0.180

View
COc1ccc2c(OC3CC4C(=O)Nc5cc(C(F)(F)F)ccc5C(=O)C4C3)cc(-n3cccn3)nc2c1

ARI-TAT-26e9d03d-2
0.179

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-b8d98729-37
0.179

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-b8d98729-27
0.178

View
COc1ccc2[nH]c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1

MAR-TRE-fd17a9b8-97
0.178

View
COc1ccc2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-35
0.178

View
COc1ccc2ncc(NC(=O)NCCCO)c(O)c2c1

MAR-TRE-9c797165-63
0.178

View
COc1ccc(NC(=O)C(c2cccnc2)N(C(=O)/C=C/CN(C)C)c2ccc(C(F)(F)F)cc2)cc1

RAL-MED-9a5eb9cb-5
0.177

View
COc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-1c920f6f-94
0.176

View
COc1ccc2[nH]cc(CCN)c2c1

JOH-MSK-a63bdd1d-7
0.176

View
COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

MAT-POS-ea426761-10
0.175

View
COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

LON-WEI-4d77710c-68
0.175

View
C/C=C/C(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-4
0.175

View
COc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-97
0.175

View
COc1ccc2c(C(=O)N(CCc3cccc(OC)c3OC)c3cccc(Cl)c3)cc(=O)[nH]c2c1

ALP-POS-19e898d3-1
0.175

View
COc1ccc(C(NC(=O)c2cncnc2)c2ccccc2Cl)c(OC)c1

MAR-TRE-4f781e27-9
0.174

View
COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(F)(F)F)c2)cc1

MAR-LAB-ff9967db-12
0.174

View
COc1ccc2[nH]c3c(c2c1)CCN3C(C)=O

JOH-MEM-5e386bbd-4
0.173

View
COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1

MAR-LAB-ff9967db-32
0.173

View
COc1ccc(C(NC(=O)c2cncnc2)c2ccco2)cc1

MAR-TRE-799db12b-31
0.173

View
COc1ccc(CCn2c(=O)[nH]c3cccnc3c2=O)cc1OC

MAR-TRE-3e4e6814-24
0.173

View
COc1ccc2cccc(CC(=O)Nc3c(F)ccnc3F)c2c1

BAR-COM-0f94fc3d-39
0.173

View
COc1ccccc1OC(C)CNC(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-39
0.172

View
CC#CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cccnc1

PAU-WEI-5b8d5051-2
0.172

View
COc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-18
0.172

View
COc1cccc(C(CNC(=O)c2cncnc2)N(C)C)c1

MAR-TRE-799db12b-87
0.171

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(OC)c1

LON-WEI-adc59df6-58
0.171

View
COc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cc(=O)[nH]c2c1

JAG-UCB-c61058a9-46
0.171

View
COc1ccc2nnn(CC(=O)N(Cc3ccccn3)c3ccc(C4CCNCC4)cc3)c2c1

ALP-POS-c0c213c9-1
0.171

View
COc1ccc2[nH]cc(CCN(C)C)c2c1

MAR-UCB-195bc32d-23
0.170

View
COc1cccc(C(=O)c2nc(O)oc2CCl)c1

MAR-TRE-8a25d817-18
0.170

View
COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-20
0.170

View
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O

MAT-POS-b5746674-65
0.170

View
COc1ccc(C(NC(=O)c2cncnc2)c2ccc(OC)cc2OC)cc1

MAR-TRE-8190bb11-67
0.170

View
COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-a3327163-88
0.170

View

Discussion: