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OTAVA-ZINC02887688

 MMsINC code: MMs02580675
Type: Neutral
Formula: C18H16FN3OS
SMILES:   s1c(cnc1NC(=O)CNc1ccccc1)Cc1ccccc1F
InChI:   InChI=1/C18H16FN3OS/c19-16-9-5-4-6-13(16)10-15-11-21-18(24-15)22-17(23)12-20-14-7-2-1-3-8-14/h1-9,11,20H,10,12H2,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=76.1017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.41 g/mol  logS: -4.89997  SlogP: 3.92357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473468  Sterimol/B1: 3.67092  Sterimol/B2: 3.75891  Sterimol/B3: 3.9721
  Sterimol/B4: 4.47267  Sterimol/L: 19.2734 
 
 Surface and Volume Properties
  Accessible surface: 603.703  Positive charged surface: 346.542  Negative charged surface: 257.161  Volume: 312.375
  Hydrophobic surface: 515.119  Hydrophilic surface: 88.584
 
 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.