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OTAVA-ZINC00443355

 MMsINC code: MMs02555147
Type: Neutral
Formula: C17H14N2O2S
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N=C1Nc1ccccc1C
InChI:   InChI=1/C17H14N2O2S/c1-11-4-2-3-5-14(11)18-17-19-16(21)15(22-17)10-12-6-8-13(20)9-7-12/h2-10,20H,1H3,(H,18,19,21)/b15-10-

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Potential Energy
Epot(MMFF94)=105.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.377 g/mol  logS: -4.80781  SlogP: 3.78302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161256  Sterimol/B1: 2.06704  Sterimol/B2: 2.57255  Sterimol/B3: 3.23267
  Sterimol/B4: 7.49464  Sterimol/L: 16.9097 
 
 Surface and Volume Properties
  Accessible surface: 538.823  Positive charged surface: 286.971  Negative charged surface: 251.852  Volume: 285.75
  Hydrophobic surface: 387.459  Hydrophilic surface: 151.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.