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ENAMINE-ZINC03577179

 MMsINC code: MMs01516154
Type: Neutral
Formula: C20H19N3O4S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(=O)NNC(=C)c1cc(OC)ccc1
InChI:   InChI=1/C20H19N3O4S2/c1-14(15-7-5-8-16(13-15)27-2)21-22-20(24)17-9-3-4-10-18(17)23-29(25,26)19-11-6-12-28-19/h3-13,21,23H,1H2,2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=125.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.521 g/mol  logS: -5.23521  SlogP: 3.4628  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0671576  Sterimol/B1: 4.54865  Sterimol/B2: 4.64186  Sterimol/B3: 5.01756
  Sterimol/B4: 5.98897  Sterimol/L: 18.8869 
 
 Surface and Volume Properties
  Accessible surface: 672.735  Positive charged surface: 343.296  Negative charged surface: 329.44  Volume: 376.25
  Hydrophobic surface: 512.823  Hydrophilic surface: 159.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.