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PUBCHEM-ZINC00028281

 MMsINC code: MMs02627156
Type: Neutral
Formula: C14H12Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1\C=N\NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H12Cl2N2O2S/c1-10-2-6-13(7-3-10)21(19,20)18-17-9-11-4-5-12(15)8-14(11)16/h2-9,18H,1H3/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.234 g/mol  logS: -5.45514  SlogP: 3.61422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933492  Sterimol/B1: 2.57031  Sterimol/B2: 2.73666  Sterimol/B3: 4.88488
  Sterimol/B4: 7.8349  Sterimol/L: 14.8265 
 
 Surface and Volume Properties
  Accessible surface: 534.289  Positive charged surface: 239.684  Negative charged surface: 294.604  Volume: 283.25
  Hydrophobic surface: 427.874  Hydrophilic surface: 106.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.