Chemical ID: 4637212

Cc1ccc(cc1)n2c(=O)c3c4c(sc3nc2SCCc5ccccc5)CN(CC4)C
Chemical ID:
4637212
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)n2c(=O)c3c4c(sc3nc2SCCc5ccccc5)CN(CC4)C
InChi [?]:
InChI=1/C25H25N3OS2/c1-17-8-10-19(11-9-17)28-24(29)22-20-12-14-27(2)16-21(20)31-23(22)26-25(28)30-15-13-18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,24,23,25,22,26,3,7,4,6,30,20,29,19,27,2,21,5,12,13,11,15,9,17,16,28,8,10,18,14/E:(4,5)(6,7)(8,9)(10,11)/rA:31cCCCCCCCNCOCCCSCNCSCCCCCCCCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;d12;s13;d11s14;s15;s8d16;s17;s18;s19;s20;s21;d22;s23;d24;d21s25;s13;s27;s28;s12s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H25N3OS2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:14.4203
Area:670.981
Solvation:-2.35425
Coulombic:-31.2154
Bond Count [?]
All:35
Single:25
Double:10
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:447.618
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.89
LogP (Chemaxon):5.94

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Experimental Annotations

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Descriptor Annotations

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