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OTAVA-ZINC05376475

 MMsINC code: MMs02595854
Type: Neutral
Formula: C20H20N2O3S
SMILES:   S\1\C(=C\c2cc(OC)c(OC)cc2)\C(=O)N/C/1=N/c1cc(ccc1C)C
InChI:   InChI=1/C20H20N2O3S/c1-12-5-6-13(2)15(9-12)21-20-22-19(23)18(26-20)11-14-7-8-16(24-3)17(10-14)25-4/h5-11H,1-4H3,(H,21,22,23)/b18-11-

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Potential Energy
Epot(MMFF94)=101.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -5.74444  SlogP: 4.21224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108789  Sterimol/B1: 2.39434  Sterimol/B2: 3.39528  Sterimol/B3: 6.3751
  Sterimol/B4: 9.12714  Sterimol/L: 16.5983 
 
 Surface and Volume Properties
  Accessible surface: 642.252  Positive charged surface: 435.781  Negative charged surface: 206.471  Volume: 347.875
  Hydrophobic surface: 524.401  Hydrophilic surface: 117.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.