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ENAMINE-ZINC06414174

 MMsINC code: MMs01662992
Type: Neutral
Formula: C19H17ClN2O2S2
SMILES:   Clc1ccccc1/C(=N/S(=O)(=O)c1sccc1)/NCCc1ccccc1
InChI:   InChI=1/C19H17ClN2O2S2/c20-17-10-5-4-9-16(17)19(21-13-12-15-7-2-1-3-8-15)22-26(23,24)18-11-6-14-25-18/h1-11,14H,12-13H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.942 g/mol  logS: -6.2014  SlogP: 4.36927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112978  Sterimol/B1: 3.65392  Sterimol/B2: 4.52253  Sterimol/B3: 5.17973
  Sterimol/B4: 7.78235  Sterimol/L: 15.9685 
 
 Surface and Volume Properties
  Accessible surface: 650.742  Positive charged surface: 303.074  Negative charged surface: 347.668  Volume: 356.25
  Hydrophobic surface: 596.795  Hydrophilic surface: 53.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.