Chemical ID: 3937710

CC1CCc2c(sc3c2c(=O)[nH]c(n3)SCC(=O)Nc4cc(ccc4OC)OC)C1
Chemical ID:
3937710
Name [?]:
None
SMILES [?]:
CC1CCc2c(sc3c2c(=O)[nH]c(n3)SCC(=O)Nc4cc(ccc4OC)OC)C1
InChi [?]:
InChI=1/C21H23N3O4S2/c1-11-4-6-13-16(8-11)30-20-18(13)19(26)23-21(24-20)29-10-17(25)22-14-9-12(27-2)5-7-15(14)28-3/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,22,25)(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,29,27,3,23,4,24,30,21,16,2,22,5,20,25,6,17,9,10,8,13,19,12,14,18,11,28,26,15,7/rA:30cCCCCCCSCCCONCNSCCONCCCCCCOCOCC/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;s25;s26;s22;s28;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23N3O4S2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:11.0971
Area:658.564
Solvation:-5.36705
Coulombic:-61.6852
Bond Count [?]
All:33
Single:25
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:445.557
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.98
LogP (Chemaxon):3.69

Name Annotations

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Descriptor Annotations

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