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IBS-ZINC05164924

 MMsINC code: MMs01927264
Type: Neutral
Formula: C10H5ClN3S-
SMILES:   Clc1cc2c3ncnc([S-])c3[nH]c2cc1
InChI:   InChI=1/C10H6ClN3S/c11-5-1-2-7-6(3-5)8-9(14-7)10(15)13-4-12-8/h1-4,14H,(H,12,13,15)/p-1

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Potential Energy
Epot(MMFF94)=6.63436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.69 g/mol  logS: -4.59045  SlogP: 2.6703  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.56981e-08  Sterimol/B1: 2.3479  Sterimol/B2: 2.3481  Sterimol/B3: 4.33957
  Sterimol/B4: 4.53238  Sterimol/L: 12.1288 
 
 Surface and Volume Properties
  Accessible surface: 398.289  Positive charged surface: 152.969  Negative charged surface: 239.789  Volume: 194.25
  Hydrophobic surface: 230.341  Hydrophilic surface: 167.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01927265
IBS-ZINC05164924