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ASINEX-ZINC00026243

 MMsINC code: MMs00059370
Type: Neutral
Formula: C13H9ClN2S2
SMILES:   Clc1cc(N)ccc1Sc1sc2c(n1)cccc2
InChI:   InChI=1/C13H9ClN2S2/c14-9-7-8(15)5-6-11(9)17-13-16-10-3-1-2-4-12(10)18-13/h1-7H,15H2

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Potential Energy
Epot(MMFF94)=54.9434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.814 g/mol  logS: -5.97216  SlogP: 4.6831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710811  Sterimol/B1: 3.47285  Sterimol/B2: 3.8408  Sterimol/B3: 4.77463
  Sterimol/B4: 4.90965  Sterimol/L: 14.7343 
 
 Surface and Volume Properties
  Accessible surface: 476.684  Positive charged surface: 223.927  Negative charged surface: 252.757  Volume: 250.75
  Hydrophobic surface: 385.621  Hydrophilic surface: 91.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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: no related molecules available.