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NANOSIN-ZINC01507402

 MMsINC code: MMs02195449
Type: Neutral
Formula: C9H7ClN2S
SMILES:   Clc1ccccc1-c1sc(nn1)C
InChI:   InChI=1/C9H7ClN2S/c1-6-11-12-9(13-6)7-4-2-3-5-8(7)10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.688 g/mol  logS: -4.13359  SlogP: 3.16692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00805681  Sterimol/B1: 2.192  Sterimol/B2: 2.51214  Sterimol/B3: 3.88505
  Sterimol/B4: 4.44019  Sterimol/L: 12.7215 
 
 Surface and Volume Properties
  Accessible surface: 378.815  Positive charged surface: 171.144  Negative charged surface: 207.671  Volume: 181.375
  Hydrophobic surface: 331.87  Hydrophilic surface: 46.945
 
 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.