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ENAMINE-ZINC00454391

 MMsINC code: MMs01230971
Type: Neutral
Formula: C15H16ClNO3S
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(OCC)cc2)ccc1C
InChI:   InChI=1/C15H16ClNO3S/c1-3-20-13-6-8-14(9-7-13)21(18,19)17-12-5-4-11(2)15(16)10-12/h4-10,17H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.816 g/mol  logS: -4.31907  SlogP: 3.84792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889583  Sterimol/B1: 3.31724  Sterimol/B2: 3.52466  Sterimol/B3: 3.71772
  Sterimol/B4: 7.62037  Sterimol/L: 15.6636 
 
 Surface and Volume Properties
  Accessible surface: 542.684  Positive charged surface: 295.574  Negative charged surface: 247.11  Volume: 286.125
  Hydrophobic surface: 429.43  Hydrophilic surface: 113.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.