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ASINEX-ZINC00915593

 MMsINC code: MMs00218198
Type: Neutral
Formula: C20H20N2O2S
SMILES:   S(CC(=O)Nc1ccc(OC)cc1)c1nc2c(cc1C)cc(cc2)C
InChI:   InChI=1/C20H20N2O2S/c1-13-4-9-18-15(10-13)11-14(2)20(22-18)25-12-19(23)21-16-5-7-17(24-3)8-6-16/h4-11H,12H2,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -5.98728  SlogP: 4.59104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010819  Sterimol/B1: 2.88179  Sterimol/B2: 2.88837  Sterimol/B3: 2.99922
  Sterimol/B4: 7.61076  Sterimol/L: 21.2855 
 
 Surface and Volume Properties
  Accessible surface: 645.331  Positive charged surface: 405.138  Negative charged surface: 234.883  Volume: 339.25
  Hydrophobic surface: 548.205  Hydrophilic surface: 97.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.