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PUBCHEM-ZINC04838962

 MMsINC code: MMs03177879
Type: Neutral
Formula: C11H14ClNO3S
SMILES:   Clc1cc(S(=O)(=O)NC2CC2)c(OCC)cc1
InChI:   InChI=1/C11H14ClNO3S/c1-2-16-10-6-3-8(12)7-11(10)17(14,15)13-9-4-5-9/h3,6-7,9,13H,2,4-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.756 g/mol  logS: -2.88712  SlogP: 2.1794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22387  Sterimol/B1: 2.04776  Sterimol/B2: 4.09544  Sterimol/B3: 4.3932
  Sterimol/B4: 10.0404  Sterimol/L: 11.061 
 
 Surface and Volume Properties
  Accessible surface: 475.553  Positive charged surface: 243.916  Negative charged surface: 231.637  Volume: 238.875
  Hydrophobic surface: 337.245  Hydrophilic surface: 138.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.