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OTAVA-ZINC05551451

MMsINC code: MMs02600575

Type: Neutral
Formula: C20H18N2O2S
SMILES:   S\1\C(=C/C(=C\c2ccccc2)/C)\C(=O)N/C/1=N\c1ccc(OC)cc1
InChI:   InChI=1/C20H18N2O2S/c1-14(12-15-6-4-3-5-7-15)13-18-19(23)22-20(25-18)21-16-8-10-17(24-2)11-9-16/h3-13H,1-2H3,(H,21,22,23)/b14-12+,18-13-

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Potential Energy
Epot(MMFF94)=109.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.442 g/mol  logS: -6.20934  SlogP: 4.5331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037595  Sterimol/B1: 2.82683  Sterimol/B2: 3.4024  Sterimol/B3: 6.52694
  Sterimol/B4: 6.64141  Sterimol/L: 15.8817 
 
 Surface and Volume Properties
  Accessible surface: 604.287  Positive charged surface: 364.594  Negative charged surface: 239.693  Volume: 334.375
  Hydrophobic surface: 486.355  Hydrophilic surface: 117.932
 
 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.