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OTAVA-ZINC05376536

 MMsINC code: MMs02595894
Type: Neutral
Formula: C20H20N2O4S
SMILES:   S\1\C(=C/c2cc(OC)c(OCC)cc2)\C(=O)N/C/1=N\c1ccc(OC)cc1
InChI:   InChI=1/C20H20N2O4S/c1-4-26-16-10-5-13(11-17(16)25-3)12-18-19(23)22-20(27-18)21-14-6-8-15(24-2)9-7-14/h5-12H,4H2,1-3H3,(H,21,22,23)/b18-12-

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Potential Energy
Epot(MMFF94)=111.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -5.48764  SlogP: 3.9941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641431  Sterimol/B1: 2.30949  Sterimol/B2: 2.57366  Sterimol/B3: 4.48446
  Sterimol/B4: 11.5583  Sterimol/L: 16.0337 
 
 Surface and Volume Properties
  Accessible surface: 667.2  Positive charged surface: 464.179  Negative charged surface: 203.021  Volume: 356.375
  Hydrophobic surface: 508.332  Hydrophilic surface: 158.868
 
 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.