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OTAVA-ZINC05551581

 MMsINC code: MMs02600611
Type: Neutral
Formula: C19H18N2O2S
SMILES:   S\1\C(=C/c2ccc(cc2)CC)\C(=O)N/C/1=N\c1ccc(OC)cc1
InChI:   InChI=1/C19H18N2O2S/c1-3-13-4-6-14(7-5-13)12-17-18(22)21-19(24-17)20-15-8-10-16(23-2)11-9-15/h4-12H,3H2,1-2H3,(H,20,21,22)/b17-12-

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Potential Energy
Epot(MMFF94)=85.3993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.431 g/mol  logS: -6.04881  SlogP: 4.14917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629332  Sterimol/B1: 2.36347  Sterimol/B2: 3.89664  Sterimol/B3: 4.44626
  Sterimol/B4: 9.44638  Sterimol/L: 14.5696 
 
 Surface and Volume Properties
  Accessible surface: 601.693  Positive charged surface: 379.498  Negative charged surface: 222.195  Volume: 322.25
  Hydrophobic surface: 456.978  Hydrophilic surface: 144.715
 
 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.