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CHEMDIV-ZINC05067199

 MMsINC code: MMs00986485
Type: Neutral
Formula: C19H19N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(OC)cc1)C)c1c2ncccc2ccc1
InChI:   InChI=1/C19H19N3O4S/c1-22(13-18(23)21-15-8-10-16(26-2)11-9-15)27(24,25)17-7-3-5-14-6-4-12-20-19(14)17/h3-12H,13H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -3.93379  SlogP: 2.5026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450635  Sterimol/B1: 2.78598  Sterimol/B2: 3.92814  Sterimol/B3: 4.14037
  Sterimol/B4: 7.20799  Sterimol/L: 19.9251 
 
 Surface and Volume Properties
  Accessible surface: 623.977  Positive charged surface: 402.609  Negative charged surface: 215.942  Volume: 347.375
  Hydrophobic surface: 519.516  Hydrophilic surface: 104.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.