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APOLLO-ZINC00159992

 MMsINC code: MMs00045631
Type: Neutral
Formula: C7H5ClN2S
SMILES:   Clc1ncnc2c1scc2C
InChI:   InChI=1/C7H5ClN2S/c1-4-2-11-6-5(4)9-3-10-7(6)8/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.65 g/mol  logS: -2.96299  SlogP: 2.65312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217383  Sterimol/B1: 2.19198  Sterimol/B2: 2.51237  Sterimol/B3: 3.26615
  Sterimol/B4: 5.39133  Sterimol/L: 10.2281 
 
 Surface and Volume Properties
  Accessible surface: 338.19  Positive charged surface: 154.808  Negative charged surface: 183.382  Volume: 152.25
  Hydrophobic surface: 264.887  Hydrophilic surface: 73.303
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.