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MAYBRIDGE-ZINC00117202

 MMsINC code: MMs02134510
Type: Neutral
Formula: C12H6Cl2N2S2
SMILES:   Clc1ccc(Cl)cc1Sc1ncnc2c1scc2
InChI:   InChI=1/C12H6Cl2N2S2/c13-7-1-2-8(14)10(5-7)18-12-11-9(3-4-17-11)15-6-16-12/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.232 g/mol  logS: -6.38207  SlogP: 5.1493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996371  Sterimol/B1: 3.72625  Sterimol/B2: 4.25611  Sterimol/B3: 4.31025
  Sterimol/B4: 4.61124  Sterimol/L: 14.0905 
 
 Surface and Volume Properties
  Accessible surface: 473.989  Positive charged surface: 179.813  Negative charged surface: 294.176  Volume: 248.75
  Hydrophobic surface: 389.161  Hydrophilic surface: 84.828
 
 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.