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PUBCHEM-ZINC00268473

 MMsINC code: MMs02648343
Type: Neutral
Formula: C9H5Cl2NS2
SMILES:   ClC=1/C(/SSC=1Cl)=N\c1ccccc1
InChI:   InChI=1/C9H5Cl2NS2/c10-7-8(11)13-14-9(7)12-6-4-2-1-3-5-6/h1-5H/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.184 g/mol  logS: -6.36444  SlogP: 4.9761  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196221  Sterimol/B1: 3.52853  Sterimol/B2: 4.01937  Sterimol/B3: 4.3117
  Sterimol/B4: 4.32888  Sterimol/L: 11.9718 
 
 Surface and Volume Properties
  Accessible surface: 396.826  Positive charged surface: 127.085  Negative charged surface: 269.74  Volume: 199.5
  Hydrophobic surface: 370.877  Hydrophilic surface: 25.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.