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ASINEX-ZINC00894502

 MMsINC code: MMs00210882
Type: Neutral
Formula: C20H19N3O4S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)C=1C(=O)N(c2c(cccc2)C=1O)CC(C)C
InChI:   InChI=1/C20H19N3O4S/c1-12(2)11-23-15-9-5-3-7-13(15)18(24)17(20(23)25)19-21-14-8-4-6-10-16(14)28(26,27)22-19/h3-10,12,24H,11H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -5.01627  SlogP: 2.9804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10014  Sterimol/B1: 2.64978  Sterimol/B2: 2.89749  Sterimol/B3: 5.98502
  Sterimol/B4: 8.71807  Sterimol/L: 15.8904 
 
 Surface and Volume Properties
  Accessible surface: 610.701  Positive charged surface: 340.91  Negative charged surface: 269.791  Volume: 348.25
  Hydrophobic surface: 437.042  Hydrophilic surface: 173.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.