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KEYORGANICS-ZINC01393796

 MMsINC code: MMs02101666
Type: Neutral
Formula: C17H15ClN2O4S
SMILES:   Clc1ccccc1-c1noc(c1)CNS(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C17H15ClN2O4S/c1-23-12-6-8-14(9-7-12)25(21,22)19-11-13-10-17(20-24-13)15-4-2-3-5-16(15)18/h2-10,19H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.836 g/mol  logS: -4.96988  SlogP: 3.7485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634049  Sterimol/B1: 2.34345  Sterimol/B2: 2.38175  Sterimol/B3: 5.28439
  Sterimol/B4: 7.50541  Sterimol/L: 17.9184 
 
 Surface and Volume Properties
  Accessible surface: 607.454  Positive charged surface: 308.089  Negative charged surface: 299.366  Volume: 321
  Hydrophobic surface: 489.517  Hydrophilic surface: 117.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.