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ENAMINE-ZINC00065431

 MMsINC code: MMs01222830
Type: Neutral
Formula: C16H18ClNO3S
SMILES:   Clc1c(C(C)C)c(NS(=O)(=O)c2ccccc2)cc(C)c1O
InChI:   InChI=1/C16H18ClNO3S/c1-10(2)14-13(9-11(3)16(19)15(14)17)18-22(20,21)12-7-5-4-6-8-12/h4-10,18-19H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.843 g/mol  logS: -4.77044  SlogP: 4.27822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294954  Sterimol/B1: 1.969  Sterimol/B2: 4.20806  Sterimol/B3: 4.67565
  Sterimol/B4: 8.87349  Sterimol/L: 11.5426 
 
 Surface and Volume Properties
  Accessible surface: 519.807  Positive charged surface: 270.878  Negative charged surface: 248.929  Volume: 300.5
  Hydrophobic surface: 370.145  Hydrophilic surface: 149.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.