Chemical ID: 4901648

CCC(C)Nc1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)nc(n1)SC
Chemical ID:
4901648
Name [?]:
None
SMILES [?]:
CCC(C)Nc1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)nc(n1)SC
InChi [?]:
InChI=1/C23H31N5O2S2/c1-6-13(2)24-19-18-17(25-22(26-19)31-5)16-14-11-23(3,4)30-12-15(14)20(27-21(16)32-18)28-7-9-29-10-8-28/h13H,6-12H2,1-5H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,4,26,27,32,2,17,21,18,20,25,22,3,10,11,9,8,7,6,12,14,29,24,5,28,30,13,16,19,23,31,15/E:(3,4)(7,8)(9,10)/rA:32cCCCCNCCCCCCCNCSNCCOCCCOCCCCNCNSC/rB:s1;s2;s3;s3;s5;s6;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s12;s16;s17;s18;s19;s16s20;s11;s22;s23;s10s24;s24;s24;s8;d28;d6s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H31N5O2S2
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:12.9447
Area:673.53
Solvation:-3.89356
Coulombic:-53.6316
Bond Count [?]
All:36
Single:30
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:473.657
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.18
LogP (Chemaxon):5.52

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Descriptor Annotations

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