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PUBCHEM-ZINC00282817

 MMsINC code: MMs02650250
Type: Neutral
Formula: C14H11Cl2NO2S
SMILES:   Clc1cc(Cl)ccc1\C=N\S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H11Cl2NO2S/c1-10-2-6-13(7-3-10)20(18,19)17-9-11-4-5-12(15)8-14(11)16/h2-9H,1H3/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.219 g/mol  logS: -5.47521  SlogP: 4.10962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590535  Sterimol/B1: 3.38147  Sterimol/B2: 3.61693  Sterimol/B3: 3.61847
  Sterimol/B4: 5.69261  Sterimol/L: 16.5107 
 
 Surface and Volume Properties
  Accessible surface: 528.735  Positive charged surface: 221.466  Negative charged surface: 307.269  Volume: 274.75
  Hydrophobic surface: 455.549  Hydrophilic surface: 73.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.