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OTAVA-ZINC05376982

 MMsINC code: MMs02596139
Type: Neutral
Formula: C17H13FN2OS
SMILES:   S\1\C(=C\c2ccc(F)cc2)\C(=O)N/C/1=N/c1ccccc1C
InChI:   InChI=1/C17H13FN2OS/c1-11-4-2-3-5-14(11)19-17-20-16(21)15(22-17)10-12-6-8-13(18)9-7-12/h2-10H,1H3,(H,19,20,21)/b15-10-

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Potential Energy
Epot(MMFF94)=66.3443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.368 g/mol  logS: -5.46474  SlogP: 4.02572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795534  Sterimol/B1: 2.41109  Sterimol/B2: 5.0815  Sterimol/B3: 5.31286
  Sterimol/B4: 5.61461  Sterimol/L: 14.6002 
 
 Surface and Volume Properties
  Accessible surface: 539.989  Positive charged surface: 284.794  Negative charged surface: 255.195  Volume: 282.875
  Hydrophobic surface: 437.559  Hydrophilic surface: 102.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.