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ENAMINE-ZINC03887547

 MMsINC code: MMs01528682
Type: Neutral
Formula: C7H4Cl2N2S
SMILES:   Clc1cc(Cl)cc2nc(S)[nH]c12
InChI:   InChI=1/C7H4Cl2N2S/c8-3-1-4(9)6-5(2-3)10-7(12)11-6/h1-2H,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.095 g/mol  logS: -4.89288  SlogP: 3.1584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160192  Sterimol/B1: 2.33913  Sterimol/B2: 2.51963  Sterimol/B3: 2.56072
  Sterimol/B4: 6.55358  Sterimol/L: 12.0473 
 
 Surface and Volume Properties
  Accessible surface: 369.275  Positive charged surface: 115.262  Negative charged surface: 254.013  Volume: 166.5
  Hydrophobic surface: 253.973  Hydrophilic surface: 115.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.