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ACROSORGANICS-ZINC00034175

 MMsINC code: MMs00002861
Type: Neutral
Formula: C9H9ClO3S
SMILES:   Clc1ccc(S(=O)(=O)CC(=O)C)cc1
InChI:   InChI=1/C9H9ClO3S/c1-7(11)6-14(12,13)9-4-2-8(10)3-5-9/h2-5H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.687 g/mol  logS: -2.59857  SlogP: 1.7027  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100956  Sterimol/B1: 2.46906  Sterimol/B2: 3.61801  Sterimol/B3: 3.62188
  Sterimol/B4: 4.50644  Sterimol/L: 13.9115 
 
 Surface and Volume Properties
  Accessible surface: 409.283  Positive charged surface: 175.04  Negative charged surface: 234.243  Volume: 192.625
  Hydrophobic surface: 319.478  Hydrophilic surface: 89.805
 
 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.