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PUBCHEM-ZINC00456071

 MMsINC code: MMs02686882
Type: Neutral
Formula: C11H16ClNO2S
SMILES:   Clc1ccc(S(=O)(=O)NC(CC)CC)cc1
InChI:   InChI=1/C11H16ClNO2S/c1-3-10(4-2)13-16(14,15)11-7-5-9(12)6-8-11/h5-8,10,13H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.60715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.773 g/mol  logS: -3.01511  SlogP: 2.8069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215473  Sterimol/B1: 3.07468  Sterimol/B2: 3.52867  Sterimol/B3: 4.65867
  Sterimol/B4: 5.79229  Sterimol/L: 13.3517 
 
 Surface and Volume Properties
  Accessible surface: 440.01  Positive charged surface: 228.89  Negative charged surface: 211.12  Volume: 237.25
  Hydrophobic surface: 339.057  Hydrophilic surface: 100.953
 
 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.