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KEYORGANICS-ZINC01393241

 MMsINC code: MMs02101257
Type: Neutral
Formula: C13H16ClNO4S
SMILES:   ClC1CC(N(S(=O)(=O)c2ccc(cc2)C)C1)C(OC)=O
InChI:   InChI=1/C13H16ClNO4S/c1-9-3-5-11(6-4-9)20(17,18)15-8-10(14)7-12(15)13(16)19-2/h3-6,10,12H,7-8H2,1-2H3/t10-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.793 g/mol  logS: -3.29642  SlogP: 1.95832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145139  Sterimol/B1: 3.61839  Sterimol/B2: 4.59041  Sterimol/B3: 5.43333
  Sterimol/B4: 6.14995  Sterimol/L: 13.3194 
 
 Surface and Volume Properties
  Accessible surface: 503.68  Positive charged surface: 294.983  Negative charged surface: 208.696  Volume: 268
  Hydrophobic surface: 365.592  Hydrophilic surface: 138.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.