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ENAMINE-ZINC05127115

 MMsINC code: MMs01590509
Type: Neutral
Formula: C19H18ClN3O3S
SMILES:   Clc1ccccc1S(=O)(=O)NNC(=O)c1cc(n(c1C)-c1ccccc1)C
InChI:   InChI=1/C19H18ClN3O3S/c1-13-12-16(14(2)23(13)15-8-4-3-5-9-15)19(24)21-22-27(25,26)18-11-7-6-10-17(18)20/h3-12,22H,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.89 g/mol  logS: -5.08005  SlogP: 3.37084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058939  Sterimol/B1: 2.02167  Sterimol/B2: 3.31791  Sterimol/B3: 4.60462
  Sterimol/B4: 7.24882  Sterimol/L: 17.4284 
 
 Surface and Volume Properties
  Accessible surface: 638.314  Positive charged surface: 307.051  Negative charged surface: 331.263  Volume: 357.125
  Hydrophobic surface: 519.349  Hydrophilic surface: 118.965
 
 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.