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MAYBRIDGE-ZINC00074719

 MMsINC code: MMs02127893
Type: Neutral
Formula: C14H9ClN2S2
SMILES:   Clc1ccc(Sc2snc(n2)-c2ccccc2)cc1
InChI:   InChI=1/C14H9ClN2S2/c15-11-6-8-12(9-7-11)18-14-16-13(17-19-14)10-4-2-1-3-5-10/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.825 g/mol  logS: -7.5883  SlogP: 5.0097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476498  Sterimol/B1: 3.62663  Sterimol/B2: 3.64847  Sterimol/B3: 3.73553
  Sterimol/B4: 4.18242  Sterimol/L: 17.2855 
 
 Surface and Volume Properties
  Accessible surface: 512.278  Positive charged surface: 235.227  Negative charged surface: 277.051  Volume: 263
  Hydrophobic surface: 472.059  Hydrophilic surface: 40.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.