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ENAMINE-ZINC03215207

 MMsINC code: MMs01309398
Type: Neutral
Formula: C14H13ClN2O2S
SMILES:   Clc1ccccc1C(NS(=O)(=O)c1ccc(cc1)C)=N
InChI:   InChI=1/C14H13ClN2O2S/c1-10-6-8-11(9-7-10)20(18,19)17-14(16)12-4-2-3-5-13(12)15/h2-9H,1H3,(H2,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.789 g/mol  logS: -4.98693  SlogP: 2.95229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144637  Sterimol/B1: 2.61447  Sterimol/B2: 2.93244  Sterimol/B3: 4.95137
  Sterimol/B4: 6.95175  Sterimol/L: 14.5906 
 
 Surface and Volume Properties
  Accessible surface: 503.54  Positive charged surface: 229.649  Negative charged surface: 273.891  Volume: 265
  Hydrophobic surface: 414.092  Hydrophilic surface: 89.448
 
 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.