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ASINEX-ZINC05007101

 MMsINC code: MMs00434473
Type: Neutral
Formula: C19H20N2O6S
SMILES:   s1c(C(=O)Nc2cc(ccc2)C)c(C)c(C(OC)=O)c1NC(=O)C(OCC)=O
InChI:   InChI=1/C19H20N2O6S/c1-5-27-19(25)16(23)21-17-13(18(24)26-4)11(3)14(28-17)15(22)20-12-8-6-7-10(2)9-12/h6-9H,5H2,1-4H3,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.443 g/mol  logS: -5.42639  SlogP: 2.90544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262277  Sterimol/B1: 1.969  Sterimol/B2: 2.88308  Sterimol/B3: 3.71588
  Sterimol/B4: 11.6056  Sterimol/L: 18.7761 
 
 Surface and Volume Properties
  Accessible surface: 692.994  Positive charged surface: 423.459  Negative charged surface: 269.536  Volume: 360
  Hydrophobic surface: 517.318  Hydrophilic surface: 175.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.