Chemical ID: 6852147

Cc1c(sc2c1c(=O)[nH]c(n2)SCC(=O)NCCCn3cc[nH+]c3)C
Chemical ID:
6852147
Name [?]:
2-[(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-3-yl)sulfanyl]-N-[3-(3H-imidazol-1-yl)propyl]acetamide
SMILES [?]:
Cc1c(sc2c1c(=O)[nH]c(n2)SCC(=O)NCCCn3cc[nH+]c3)C
InChi [?]:
InChI=1/C16H19N5O2S2/c1-10-11(2)25-15-13(10)14(23)19-16(20-15)24-8-12(22)18-4-3-6-21-7-5-17-9-21/h5,7,9H,3-4,6,8H2,1-2H3,(H,18,22)(H,19,20,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,25,18,17,22,19,21,13,24,2,3,14,6,7,5,10,23,16,9,11,20,15,8,12,4/rA:25nCCCSCCCONCNSCCONCCCNCCN+CC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s10;s12;s13;d14;s14;s16;s17;s18;s19;s20;d21;s22;s20d23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H20N5O2S2+
All Atoms:45
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:-22.1389
Area:605.672
Solvation:-37.2807
Coulombic:-44.097
Bond Count [?]
All:27
Single:20
Double:7
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:378.495
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:0.55
LogP (Chemaxon):0.89

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Descriptor Annotations

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