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ENAMINE-ZINC00032325

 MMsINC code: MMs01222063
Type: Neutral
Formula: C8H9ClO2S
SMILES:   ClCS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C8H9ClO2S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.677 g/mol  logS: -2.47027  SlogP: 1.96502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101091  Sterimol/B1: 3.35845  Sterimol/B2: 3.59546  Sterimol/B3: 3.61529
  Sterimol/B4: 3.72731  Sterimol/L: 11.2843 
 
 Surface and Volume Properties
  Accessible surface: 372.608  Positive charged surface: 166.313  Negative charged surface: 206.295  Volume: 172.125
  Hydrophobic surface: 241.076  Hydrophilic surface: 131.532
 
 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.