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ASINEX-ZINC04970381

 MMsINC code: MMs00418555
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1ccc(nc1)NS(=O)(=O)c1cc2OCCOc2cc1
InChI:   InChI=1/C13H11ClN2O4S/c14-9-1-4-13(15-8-9)16-21(17,18)10-2-3-11-12(7-10)20-6-5-19-11/h1-4,7-8H,5-6H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.76 g/mol  logS: -3.08373  SlogP: 2.307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102431  Sterimol/B1: 2.69802  Sterimol/B2: 3.09567  Sterimol/B3: 4.61003
  Sterimol/B4: 8.46416  Sterimol/L: 12.989 
 
 Surface and Volume Properties
  Accessible surface: 495.32  Positive charged surface: 268.945  Negative charged surface: 226.375  Volume: 260.625
  Hydrophobic surface: 386.286  Hydrophilic surface: 109.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.