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ASINEX-ZINC00379681

 MMsINC code: MMs00127003
Type: Neutral
Formula: C11H14ClNO4S
SMILES:   Clc1cccc(N(S(=O)(=O)C)CC(OC)=O)c1C
InChI:   InChI=1/C11H14ClNO4S/c1-8-9(12)5-4-6-10(8)13(18(3,15)16)7-11(14)17-2/h4-6H,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.755 g/mol  logS: -2.60137  SlogP: 1.58742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177404  Sterimol/B1: 2.39593  Sterimol/B2: 4.60615  Sterimol/B3: 5.3768
  Sterimol/B4: 5.91542  Sterimol/L: 13.151 
 
 Surface and Volume Properties
  Accessible surface: 463.25  Positive charged surface: 251.033  Negative charged surface: 212.218  Volume: 245.625
  Hydrophobic surface: 375.276  Hydrophilic surface: 87.974
 
 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.