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ASINEX-ZINC00358055

 MMsINC code: MMs00123826
Type: Neutral
Formula: C16H12Cl2N2S
SMILES:   Clc1ccc(cc1)Cc1sc(nc1)Nc1ccc(Cl)cc1
InChI:   InChI=1/C16H12Cl2N2S/c17-12-3-1-11(2-4-12)9-15-10-19-16(21-15)20-14-7-5-13(18)6-8-14/h1-8,10H,9H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.258 g/mol  logS: -5.901  SlogP: 5.78427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776671  Sterimol/B1: 3.30216  Sterimol/B2: 3.70961  Sterimol/B3: 4.56572
  Sterimol/B4: 5.36512  Sterimol/L: 17.0083 
 
 Surface and Volume Properties
  Accessible surface: 559.048  Positive charged surface: 248.609  Negative charged surface: 310.44  Volume: 293.875
  Hydrophobic surface: 524.678  Hydrophilic surface: 34.37
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.