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ASINEX-ZINC00116054

 MMsINC code: MMs00077360
Type: Neutral
Formula: C5H4Cl2N2S
SMILES:   ClC(Cl)=Cc1nc(sc1)N
InChI:   InChI=1/C5H4Cl2N2S/c6-4(7)1-3-2-10-5(8)9-3/h1-2H,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.073 g/mol  logS: -2.8615  SlogP: 2.6102  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.19992e-07  Sterimol/B1: 2.18434  Sterimol/B2: 2.18566  Sterimol/B3: 2.37342
  Sterimol/B4: 6.18399  Sterimol/L: 11.0578 
 
 Surface and Volume Properties
  Accessible surface: 337.213  Positive charged surface: 116.053  Negative charged surface: 221.161  Volume: 147.125
  Hydrophobic surface: 250.378  Hydrophilic surface: 86.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.