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PUBCHEM-ZINC06205269

 MMsINC code: MMs03612983
Type: Neutral
Formula: C7H8ClNO2S
SMILES:   ClN=S(O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5H,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.665 g/mol  logS: -2.80949  SlogP: 1.98812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661136  Sterimol/B1: 3.00455  Sterimol/B2: 3.18135  Sterimol/B3: 3.46035
  Sterimol/B4: 3.97936  Sterimol/L: 12.315 
 
 Surface and Volume Properties
  Accessible surface: 375.702  Positive charged surface: 221.79  Negative charged surface: 153.912  Volume: 167.875
  Hydrophobic surface: 215.687  Hydrophilic surface: 160.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.