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PUBCHEM-ZINC03118891

 MMsINC code: MMs02996185
Type: Neutral
Formula: C11H8Cl2N2S2
SMILES:   Clc1cc(Cl)ccc1-c1nnsc1SCC=C
InChI:   InChI=1/C11H8Cl2N2S2/c1-2-5-16-11-10(14-15-17-11)8-4-3-7(12)6-9(8)13/h2-4,6H,1,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.237 g/mol  logS: -5.7718  SlogP: 4.79  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646313  Sterimol/B1: 2.82893  Sterimol/B2: 3.43921  Sterimol/B3: 3.56152
  Sterimol/B4: 6.9294  Sterimol/L: 13.8017 
 
 Surface and Volume Properties
  Accessible surface: 488.956  Positive charged surface: 202.423  Negative charged surface: 286.533  Volume: 246.75
  Hydrophobic surface: 367.068  Hydrophilic surface: 121.888
 
 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.