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ENAMINE-ZINC00086639

 MMsINC code: MMs01223488
Type: Neutral
Formula: C9H11ClO2S
SMILES:   Clc1ccc(S(=O)(=O)C(C)C)cc1
InChI:   InChI=1/C9H11ClO2S/c1-7(2)13(11,12)9-5-3-8(10)4-6-9/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.704 g/mol  logS: -2.91428  SlogP: 2.5221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124374  Sterimol/B1: 2.32146  Sterimol/B2: 2.35945  Sterimol/B3: 4.68264
  Sterimol/B4: 5.09389  Sterimol/L: 12.518 
 
 Surface and Volume Properties
  Accessible surface: 388.68  Positive charged surface: 173.313  Negative charged surface: 215.367  Volume: 189.25
  Hydrophobic surface: 296.326  Hydrophilic surface: 92.354
 
 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.