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PUBCHEM-ZINC00073166

 MMsINC code: MMs02631591
Type: Neutral
Formula: C10H8Cl2N2S
SMILES:   Clc1ccc(Cl)cc1-n1ccnc1SC
InChI:   InChI=1/C10H8Cl2N2S/c1-15-10-13-4-5-14(10)9-6-7(11)2-3-8(9)12/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.16 g/mol  logS: -4.79869  SlogP: 3.901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140085  Sterimol/B1: 2.49533  Sterimol/B2: 3.47591  Sterimol/B3: 4.87945
  Sterimol/B4: 6.21073  Sterimol/L: 11.7103 
 
 Surface and Volume Properties
  Accessible surface: 432.139  Positive charged surface: 194.207  Negative charged surface: 237.932  Volume: 217.25
  Hydrophobic surface: 377.945  Hydrophilic surface: 54.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.