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OTAVA-ZINC04750061

 MMsINC code: MMs02586209
Type: Neutral
Formula: C18H15F2N3OS
SMILES:   s1c(cnc1NC(=O)CNc1ccc(F)cc1)Cc1ccc(F)cc1
InChI:   InChI=1/C18H15F2N3OS/c19-13-3-1-12(2-4-13)9-16-10-22-18(25-16)23-17(24)11-21-15-7-5-14(20)6-8-15/h1-8,10,21H,9,11H2,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=75.9458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.4 g/mol  logS: -5.19495  SlogP: 4.06267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483479  Sterimol/B1: 2.46787  Sterimol/B2: 3.95258  Sterimol/B3: 4.47493
  Sterimol/B4: 5.11745  Sterimol/L: 19.6313 
 
 Surface and Volume Properties
  Accessible surface: 607.848  Positive charged surface: 333.426  Negative charged surface: 274.423  Volume: 315.25
  Hydrophobic surface: 520.933  Hydrophilic surface: 86.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.