Chemical ID: 4598553

Cc1ccc(c(c1)C)CSc2nc3c(c4c(s3)CN(CC4)Cc5ccccc5)c(=O)n2c6ccccc6
Chemical ID:
4598553
Name [?]:
None
SMILES [?]:
Cc1ccc(c(c1)C)CSc2nc3c(c4c(s3)CN(CC4)Cc5ccccc5)c(=O)n2c6ccccc6
InChi [?]:
InChI=1/C31H29N3OS2/c1-21-13-14-24(22(2)17-21)20-36-31-32-29-28(30(35)34(31)25-11-7-4-8-12-25)26-15-16-33(19-27(26)37-29)18-23-9-5-3-6-10-23/h3-14,17H,15-16,18-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,26,35,25,27,34,36,24,28,33,37,3,4,21,20,7,22,18,9,2,6,23,5,32,15,16,14,13,29,11,12,19,31,30,10,17/E:(5,6)(7,8)(9,10)(11,12)/rA:37cCCCCCCCCCSCNCCCCSCNCCCCCCCCCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s12;d13;s14;d15;s13s16;s16;s18;s19;s15s20;s19;s22;s23;d24;s25;d26;d23s27;s14;d29;s11s29;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H29N3OS2
All Atoms:37
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:16.3398
Area:765.22
Solvation:-2.79072
Coulombic:-32.6058
Bond Count [?]
All:42
Single:29
Double:13
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:523.714
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.68
LogP (Chemaxon):7.93

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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