Molecule Details

LON-WEI-1908424e-4 View Submission
C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2cncc3[nH]ccc23)n1
Molecular Properties
SMILES:
C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2cncc3[nH]ccc23)n1
MW: 412.17
Fraction sp3: 0.45
HBA: 7
HBD: 2
Rotatable Bonds: 4
TPSA: 107.85
cLogP: 2.91
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-6930425091

Double acyclic N=N and N=S bonds

Filter90_N_double_bond_S

S=N_(not_ring)

CC1COCCN1c1cnc(C#N)c(C(=O)Nc2ccccc2)c1

JOH-UNI-522b0723-12
0.278

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.253

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O=C(COc1cncc(Cl)c1)c1cc(C(=O)C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-cb2a69e8-1
0.239

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O=C(Oc1cncc(Cl)c1)c1cc(C(=O)C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-96aa4547-1
0.237

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CO[C@@]1(C(=O)Nc2cncc3[nH]ccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-31
0.236

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CC1COCCN1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-73
0.236

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O=C(COc1cncc(Cl)c1)c1cc(NC2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-8c1f2a42-1
0.227

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O=C(COc1cncc(Cl)c1)c1cc(C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-fde3583d-1
0.226

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O=C(Oc1cncc(Cl)c1)c1cc(NC2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-82e4a3e2-1
0.225

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Clc1cncc2nc(-c3cccc4[nH]ccc34)oc12

JOH-UNI-f0df842c-4
0.216

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O=C(c1cccc2[nH]ccc12)C(F)(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-1
0.211

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O=C(Oc1cncc(Cl)c1)c1cc(Cl)cc2[nH]ccc12

RYA-UNI-da6d17ea-1
0.205

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O[Si](O)(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-0304dea8-4
0.205

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O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)N2CCOCC2)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-9
0.204

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CN(C(=O)c1cccc2[nH]ccc12)c1cncc(Cl)c1

NAU-LAT-356bd3c2-3
0.204

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12

ALP-POS-c59291d4-5
0.204

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O=C(CC1CCCCC1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-1
0.204

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-1
0.204

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N=C(N)c1cncc(OC(=O)c2cccc3[nH]ccc23)c1

JON-UIO-56032f80-6
0.203

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-65
0.200

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CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC4(O)CC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-41558c53-14
0.199

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CC(C)C(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-57
0.198

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O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]ccc12

JIN-POS-6dc588a4-12
0.198

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COc1ccc2c(OC3CC4C(=O)Nc5ccccc5C(=O)N4C3)cc(-n3cc(C)cn3)nc2c1Cl

ARI-TAT-5792557e-9
0.197

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CNC(=O)C1(N2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-d165ed91-2
0.197

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CNC(=O)C1(N2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-41558c53-4
0.197

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O=C(c1cccc2[nH]ccc12)C(c1cncc(Cl)c1)C(F)(F)F

JOH-UNI-7a6e29a5-5
0.197

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O=C(Nc1cncc(Cl)c1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-2
0.196

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C[C@H]1COc2c(cc(Cl)cc2N2CCOCC2)[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-20
0.196

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O=C(CCl)N1CCN(c2c(F)cc(N(c3cncnc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-39
0.195

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O=C(Oc1cncc(C(F)(F)F)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-1
0.195

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccc3[nH]ccc23)c1

MED-UNK-28939ac5-12
0.194

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CC1OCCN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)C1C

JOH-UNI-522b0723-13
0.194

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CNS(=O)(=O)c1ccc2c(NC(=O)C3(O)CCOc4ccc(Cl)cc43)cncc2c1

EDG-MED-10fcb19e-4
0.193

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CS(=O)(=O)N1CCC(OCC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

KAD-UNI-8a629cb0-36
0.192

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CNC(=O)C1(N2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3ccccc3C2=O)CC1

EDG-MED-9fc99cca-4
0.191

View
Cc1cc(C(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)no1

NIM-UNI-310206f0-64
0.191

View
CO[C@]1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CCOc2cc(F)c(Cl)cc21

EDJ-MED-93390d0c-3
0.191

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O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC(=O)N2CCOC[C@H]2C1

EDJ-MED-d203f206-32
0.191

View
O=C(CCl)N1CCN(c2c(F)cc(N(c3cccc4[nH]ccc34)S(=O)(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-62
0.190

View
CS(=O)(=O)CCN[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-6d9ff7d0-9
0.190

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O=C(Oc1cnnc(Cl)c1)c1cccc2[nH]ccc12

RYA-MOD-343ecd80-2
0.190

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C[C@H]1c2cnc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-1
0.190

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O=C(Nc1ccccc1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-8
0.189

View
COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)Nc2cccnc2)c1OC

MAR-TRE-2fd8122f-55
0.189

View
CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC2COC2)S(=O)(=O)c2ccc(Cl)cc21

EDG-MED-b8f93667-8
0.189

View
COC1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-2
0.188

View
CS(=O)(=O)N1CC[C@H](OCC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

KAD-UNI-8a629cb0-44
0.188

View
CNC(=O)C1(N2CC3(CCN(c4cncc5cc(S(C)(=N)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-7d88f880-2
0.188

View
Clc1cncc(COc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-3
0.188

View
COCCS(=O)(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-58
0.187

View
CC(C)S(=O)(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-55
0.187

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OB(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-3
0.186

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CS(=N)(=O)NCc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

JAG-UCB-571deb56-6
0.186

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NC3CCCC3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-56
0.186

View
C[C@@H](C(=O)Nc1cccnc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O

MAR-TRE-7f7bb9f0-92
0.185

View
CN(C1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

ALP-UNI-8e43a71e-9
0.185

View
CN(C1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

KAD-UNI-80f122c8-5
0.185

View
CN(C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

KAD-UNI-8a629cb0-17
0.185

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOC[C@@H]1CO

EDJ-MED-d203f206-38
0.185

View
CC1CN(C)CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-15
0.185

View
CN(C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

ALP-UNI-3496895b-9
0.185

View
CN(C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

ALP-UNI-76695c4f-8
0.185

View
O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)N2CCNCC2)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-10
0.185

View
CC1CN(S(C)(=O)=O)CCC1NC(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-3496895b-5
0.185

View
CC1CN(S(C)(=O)=O)CCC1NC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-POS-5bb456a5-1
0.185

View
CC1CN(S(C)(=O)=O)CCC1NC(=O)C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-POS-5bb456a5-2
0.185

View
CS(=O)(=O)CC1CCCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

ALP-POS-67d5babe-3
0.185

View
CC1CN(S(C)(=O)=O)CCC1NC(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-POS-2da19ca7-7
0.185

View
CC1CN(S(C)(=O)=O)CCC1NC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-8e43a71e-5
0.185

View
Cc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)nc1

NIM-UNI-310206f0-61
0.184

View
O=C(Oc1cnc(Cl)s1)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-2
0.184

View
CNC(=O)C1(N2CC(C(=O)Nc3cncc4ccc(NS(C)(=O)=O)cc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-c4e42105-4
0.184

View
CNC(=O)C1(N2C[C@]3(OCCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-14142a25-5
0.184

View
CNC(=O)C1(N2CC3(OCCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-14142a25-14
0.184

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOC[C@@H]1c1ncon1

EDJ-MED-d203f206-3
0.184

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOC[C@@H]1c1nnn[nH]1

EDJ-MED-d203f206-14
0.184

View
COCCN(C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCCOC1

JAG-UCB-706446eb-5
0.184

View
CS(=O)(=O)N1CC[C@@H](COCC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

KAD-UNI-8a629cb0-1
0.184

View
CNC(=O)C1(N2CC(C)(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3S2(=O)=O)CC1

EDJ-MED-b2a1399d-2
0.183

View
CS(=O)(=O)CC1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-67d5babe-4
0.183

View
[O-][S+](Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-2
0.183

View
Cc1nc(N)nc(C)c1CC(=O)N1CCOCC1CC(=O)Nc1ccccc1

MAR-TRE-dab8f6ea-3
0.183

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCN2CCOCC2C)c1

MAT-POS-500ca5bf-1
0.182

View
CNC(=O)C1(N2CC(C(=O)Nc3cncc4cc(Cl)ccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-41558c53-3
0.182

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCN2CCOC[C@H]2C)c1

CHO-MSK-6e55470f-1
0.182

View
O=C(NC(c1cc(Cl)ccc1Cl)C1CCOC1)c1cncnc1

MAR-TRE-be9ff7d2-78
0.182

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(C4CCNC4=O)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-d165ed91-5
0.182

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1

MAR-TRE-2fd8122f-15
0.182

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CNS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-f9b78f78-1
0.182

View
O=C(Oc1cncc(C(C(=O)O)C(=O)O)c1)c1cccc2[nH]ccc12

LUK-UNK-17c446f9-1
0.182

View
CN(C)C(=O)c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-378a25ea-7
0.181

View
CS(=N)(=O)Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

JAG-UCB-571deb56-4
0.181

View
Cc1cc(S(C)(=O)=O)cc2cncc(N3CCC4(CCOc5ccc(Cl)cc54)C3)c12

EDJ-MED-d7486dd1-1
0.181

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(C1)OCCN(c1cncc3ccccc13)C2=O

EDJ-MED-7587a9ee-4
0.181

View
C[C@H]1COc2c(NC3CCCC3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-5
0.181

View
O=P(O)(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-0304dea8-3
0.181

View
O=C(Oc1cncc(F)c1)c1cccc2[nH]ccc12

JON-UIO-56032f80-3
0.181

View
O=C(c1cccc2[nH]ccc12)C(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-2
0.181

View
CC1CN(CCO)CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-27
0.181

View

Discussion:

Contributor: London Lab, Weizmann Institute - Tue, 23 Jun 2020 04:53:57 +0000