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ENAMINE-ZINC00944045

 MMsINC code: MMs01236282
Type: Neutral
Formula: C17H14ClNO4S
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(OC)cc2)c2c(cccc2)c1O
InChI:   InChI=1/C17H14ClNO4S/c1-23-11-6-8-12(9-7-11)24(21,22)19-16-10-15(18)17(20)14-5-3-2-4-13(14)16/h2-10,19-20H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.821 g/mol  logS: -5.34732  SlogP: 4.0082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297291  Sterimol/B1: 2.60082  Sterimol/B2: 3.43004  Sterimol/B3: 6.4521
  Sterimol/B4: 7.73186  Sterimol/L: 12.8011 
 
 Surface and Volume Properties
  Accessible surface: 554.521  Positive charged surface: 277.063  Negative charged surface: 268.422  Volume: 305.75
  Hydrophobic surface: 431.071  Hydrophilic surface: 123.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.