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NCID-ZINC01579504

 MMsINC code: MMs02237307
Type: Neutral
Formula: C10H11ClO2S
SMILES:   ClC\C=C\S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C10H11ClO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,7H2,1H3/b8-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.715 g/mol  logS: -3.03734  SlogP: 2.52122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111755  Sterimol/B1: 2.81319  Sterimol/B2: 3.87096  Sterimol/B3: 4.63231
  Sterimol/B4: 5.08757  Sterimol/L: 13.2233 
 
 Surface and Volume Properties
  Accessible surface: 435.263  Positive charged surface: 196.235  Negative charged surface: 239.029  Volume: 204
  Hydrophobic surface: 283.006  Hydrophilic surface: 152.257
 
 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.