Chemical ID: 4593623

c1ccc(cc1)CN2CCc3c(sc4c3c(=O)n(c(n4)SCc5ccccc5)c6ccccc6)C2
Chemical ID:
4593623
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CN2CCc3c(sc4c3c(=O)n(c(n4)SCc5ccccc5)c6ccccc6)C2
InChi [?]:
InChI=1/C29H25N3OS2/c33-28-26-24-16-17-31(18-21-10-4-1-5-11-21)19-25(24)35-27(26)30-29(32(28)23-14-8-3-9-15-23)34-20-22-12-6-2-7-13-22/h1-15H,16-20H2
InChi Info:
AuxInfo=1/0/N:1,26,32,2,6,25,27,31,33,3,5,24,28,30,34,10,9,7,35,22,4,23,29,11,12,15,14,16,19,20,8,18,17,21,13/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:35cCCCCCCCNCCCCSCCCONCNSCCCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;s13;s11d14;s15;d16;s16;s18;s14d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s18;s29;d30;s31;d32;d29s33;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H25N3OS2
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:15.2921
Area:722.38
Solvation:-2.76742
Coulombic:-33.0689
Bond Count [?]
All:40
Single:27
Double:13
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:495.66
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.8
LogP (Chemaxon):7.0

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue