Molecule Details

MAK-UNK-acefcb18-31 View Submission
Cc1ccc(COC(=O)CCOC2CCN(Cc3ccsc3)CC2)cc1
Molecular Properties
SMILES:
Cc1ccc(COC(=O)CCOC2CCN(Cc3ccsc3)CC2)cc1
MW: 373.518
Fraction sp3: 0.48
HBA: 5
HBD: 0
Rotatable Bonds: 8
TPSA: 38.77
cLogP: 4.17102
Covalent Warhead: ✗
Covalent Fragment: ✗

Carboxylic acid esters

aliphatic ester, not lactones

Ester

Long aliphatic chain

OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

View

CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.440

View
O=S1(=O)CC(OC2CCN(Cc3ccsc3)CC2)C1

MAK-UNK-a7992eb3-15
0.420

View
OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.411

View
CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.390

View
c1ccc(OC2CCN(Cc3ccsc3)CC2)nc1

MAK-UNK-a7992eb3-16
0.388

View
CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.387

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.385

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.385

View
C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.385

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.385

View
c1ccc(C2(COC3CCN(Cc4ccsc4)CC3)CCCC2)nc1

MAK-UNK-a7992eb3-17
0.379

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CCN(Cc2ccsc2)CC1

MAK-UNK-a7992eb3-14
0.376

View
O=C(Nc1ccccc1OC1CCN(Cc2ccsc2)CC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-1
0.371

View
c1ccc(CN2CCOC(COC3CCN(Cc4ccsc4)CC3)C2)cc1

MAK-UNK-a7992eb3-10
0.367

View
O=C(Cl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-6
0.364

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CC(=O)NC(Cc1ccc(OC2CCN(Cc3ccsc3)CC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-11
0.352

View
N#CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-20
0.346

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Cc1ccc(OCC(=O)N2CCN(C3CCCN(C(=O)CCNC(=O)C4CCN(Cc5ccsc5)CC4)C3)CC2)cc1

MAK-UNK-acefcb18-29
0.344

View
CC1C(OC2CCN(Cc3ccsc3)CC2)CCCN1Cc1ccccc1

MAK-UNK-a7992eb3-13
0.343

View
O=C(Nc1cccnc1)NC1CCN(Cc2ccsc2)CC1

MAK-UNK-009ebe36-10
0.340

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Cc1nc2scc(C)n2c1CN1CCN(Cc2ccsc2)CC1

JAR-KUA-41bd5a3d-15
0.330

View
CN1CCN(C(=O)COc2ccc(-c3ccc4c(c3)C(=O)C=C(C/C=C/OC3CCN(Cc5ccsc5)CC3)C4=O)cc2)CC1

MAK-UNK-acefcb18-30
0.305

View
CC(=O)N1CCN(C(C(=O)N2CCN(Cc3ccsc3)CC2)c2cccs2)CC1

MAK-UNK-902cc841-2
0.293

View
Cc1ccc(CC(=O)NCCCc2ccsc2)cc1

MAK-UNK-acefcb18-8
0.292

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

MAK-UNK-a7992eb3-12
0.292

View
Cc1cccc(CN2CCN(C(=O)c3ccc(C#Cc4ccc(C5CCN(Cc6ccsc6)CC5)nc4)cc3)CC2)c1

MAK-UNK-e4a48a85-16
0.287

View
Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccsc1

MAK-UNK-e4a48a85-22
0.284

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Cc1ccc(CN2CCCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-21
0.281

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CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.280

View
O=C(CO)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-34
0.279

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CCC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-18
0.279

View
CCC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-35
0.279

View
CC1CCC(OCc2ccsc2)C(CN2CCN(C(=O)CCl)CC2)C1

MAK-UNK-e4a48a85-24
0.279

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NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-23
0.277

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O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.276

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O=C(CO)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-31
0.276

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O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.273

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.273

View
O=C(CCl)N1CCN(Cc2ncc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-20
0.273

View
Cc1cccc(CN2CCN(c3cc(Cl)c(-c4cc5cnc(C6CCN(Cc7ccsc7)CC6)nc5[nH]c4=O)c(Cl)c3)CC2)c1

MAK-UNK-e4a48a85-15
0.273

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-21
0.270

View
O=S(=O)(NCCc1ccccc1)C1CN(Cc2ccsc2)CCC1O

MAK-UNK-31051d4e-6
0.267

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Cc1ccc(OCC(=O)N2CCN(c3ccc(CN4CCC(O)CC4)cc3)CC2)cc1

MAK-UNK-acefcb18-20
0.267

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O=C(CCl)N1CC2CC1CN2Cc1ccsc1

MAK-UNK-3f402c2b-22
0.264

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CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.262

View
CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-2
0.259

View
CC(=O)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-4
0.256

View
Cc1nc(CN2CCN(C(=O)CCl)CC2)c(CCCc2ccsc2)c(=O)[nH]1

MAK-UNK-e4a48a85-25
0.255

View
Cc1ccc(OC/C=C\Cc2ccsc2)cc1

MAK-UNK-acefcb18-3
0.253

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Cc1ccc(-n2cnn(CC(O)Cc3ccsc3)c2=O)cc1

MAK-UNK-acefcb18-15
0.253

View
Cc1ccc(CN2CCC(C(=O)Nc3nnc(-c4ccccn4)o3)CC2)cc1

DRA-CSI-0a78d9ba-13
0.252

View
c1cncc(-c2nc(N3CCN(Cc4ccsc4)CC3)c3ccccc3n2)c1

JAR-KUA-8c13982c-7
0.250

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

AHN-SAT-de2502ba-8
0.247

View
Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-d2a4d1df-25
0.247

View
Cc1ccc(N(Cc2ccsc2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-bad7201a-9
0.245

View
COCCCO[C@H]1C[C@H](C(N)=O)[C@H](c2ccsc2)C1

MED-UNK-28939ac5-7
0.245

View
O=C(CCl)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-12
0.245

View
C#CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-22
0.244

View
O=C(Cl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-21
0.244

View
Cc1ccc(CN2CCC(CNC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)C2)cc1

MAT-POS-b5746674-108
0.244

View
Cc1ccc(CN2CCC(CNC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)C2)cc1

LON-WEI-4d77710c-35
0.244

View
Cc1ccc(CN2CCC(CNC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)C2)cc1

LON-WEI-5e7d1b3e-35
0.244

View
Cc1ccc(OCC(N)C(=O)c2ccsc2)cc1

MAK-UNK-acefcb18-1
0.242

View
COc1cc(CCC(=O)N2CCN(Cc3ccc(C)cc3)c3ncccc32)cc(OC)c1OC

MAR-TRE-04c86cea-75
0.241

View
C=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-24
0.239

View
C=CC(=O)N1CC(Cc2ccsc2)C1

AHN-SAT-02ef6d10-9
0.239

View
NC#CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-26
0.237

View
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(NS(N)(=O)=O)CC2)cc1

JAR-KUA-41bd5a3d-9
0.235

View
Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1Cc1ccsc1

THO-SYG-98fc3427-8
0.234

View
N=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-25
0.233

View
O=C(CO)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-33
0.233

View
O=C(C=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-27
0.233

View
CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.233

View
O=NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-29
0.233

View
O=C(Nc1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1cnc(Cc2ccsc2)s1

MAK-UNK-e4a48a85-8
0.233

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O=C(CCl)N1CCN(C(=O)c2ccsc2)CC1

MAK-UNK-6ca90168-20
0.233

View
O=C(Nc1ccccc1OC1CCN(Cc2ccccc2)CC1)C1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-17
0.232

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(S(N)(=O)=O)c1

SAD-SAT-581007d4-4
0.232

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O=C(CCl)N(c1ccc(CO)c(Cc2ccsc2)c1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-10
0.231

View
O=S(=O)(NCCc1ccccc1)C1CC(O)CCN1Cc1ccsc1

MAK-UNK-31051d4e-5
0.231

View
O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.231

View
O=C(N=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-28
0.231

View
Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.228

View
CN(C)Cc1csc(-c2nccn2Cc2ccsc2)c1

MAT-POS-ea426761-56
0.228

View
O=C(Nc1ccccc1OC1CCN(Cc2ccccc2)CC1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-5
0.227

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CC(=O)OCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-10
0.227

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(C)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-6
0.226

View
Cc1ccc(OCCCCC2NCC(c3cc(C)cc(CN4CCN(C(=O)CCl)CC4)c3)CC2=O)cc1

MAK-UNK-af83ef51-33
0.224

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Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.223

View
C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1

AHN-SAT-02ef6d10-2
0.223

View
Cc1ccc(S(=O)(=O)NC2CCN(C(=O)CCl)CC2)cc1

WAR-XCH-79d12f6e-4
0.223

View
O=C(CCl)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-11
0.223

View
CSc1ncc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cn1

MAR-TRE-dab8f6ea-41
0.223

View
O=C(CCl)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-9
0.222

View
Cc1ccc(CN2CCC(CN)CC2)cc1Cl

UNK-UNK-2ede4078-98
0.222

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CCn1c(C(=O)COc2ccc(C)cc2)cnc1CN1CCC(O)CC1

MAK-UNK-acefcb18-23
0.222

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CN1CCN(c2ccc(CN3CCC(O)CC3)cc2C(=O)OC2COCC2O)CC1

MAK-UNK-acefcb18-26
0.221

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.221

View
O=C(Cn1ccc(=O)[nH]c1=O)OCc1ccc(-c2ccccc2)cc1

RED-RED-10c9212c-17
0.220

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.220

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Discussion:

Contributor: Maksym Voznyy - Sun, 29 Mar 2020 00:41:57 +0000