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OTAVA-ZINC05376921

 MMsINC code: MMs02596106
Type: Neutral
Formula: C18H15FN2OS
SMILES:   S\1\C(=C\c2ccccc2F)\C(=O)N/C/1=N/c1ccc(cc1C)C
InChI:   InChI=1/C18H15FN2OS/c1-11-7-8-15(12(2)9-11)20-18-21-17(22)16(23-18)10-13-5-3-4-6-14(13)19/h3-10H,1-2H3,(H,20,21,22)/b16-10-

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Potential Energy
Epot(MMFF94)=76.2737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.395 g/mol  logS: -5.93866  SlogP: 4.33414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717555  Sterimol/B1: 2.31236  Sterimol/B2: 3.09358  Sterimol/B3: 4.22784
  Sterimol/B4: 8.77036  Sterimol/L: 14.3976 
 
 Surface and Volume Properties
  Accessible surface: 562.037  Positive charged surface: 311.422  Negative charged surface: 250.616  Volume: 299.875
  Hydrophobic surface: 459.898  Hydrophilic surface: 102.139
 
 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.