Chemical ID: 3937707

CC1CCc2c(sc3c2c(=O)[nH]c(n3)SCC(=O)Nc4cccc(c4)OC)C1
Chemical ID:
3937707
Name [?]:
None
SMILES [?]:
CC1CCc2c(sc3c2c(=O)[nH]c(n3)SCC(=O)Nc4cccc(c4)OC)C1
InChi [?]:
InChI=1/C20H21N3O3S2/c1-11-6-7-14-15(8-11)28-19-17(14)18(25)22-20(23-19)27-10-16(24)21-12-4-3-5-13(9-12)26-2/h3-5,9,11H,6-8,10H2,1-2H3,(H,21,24)(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,27,22,21,23,3,4,28,25,16,2,20,24,5,6,17,9,10,8,13,19,12,14,18,11,26,15,7/rA:28cCCCCCCSCCCONCNSCCONCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s13;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s26;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21N3O3S2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:11.1838
Area:622.745
Solvation:-4.38486
Coulombic:-54.5938
Bond Count [?]
All:31
Single:23
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:415.531
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.07
LogP (Chemaxon):3.94

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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