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OTAVA-ZINC02887692

 MMsINC code: MMs02580677
Type: Neutral
Formula: C19H18FN3OS
SMILES:   s1c(cnc1NC(=O)CNc1cc(ccc1)C)Cc1ccccc1F
InChI:   InChI=1/C19H18FN3OS/c1-13-5-4-7-15(9-13)21-12-18(24)23-19-22-11-16(25-19)10-14-6-2-3-8-17(14)20/h2-9,11,21H,10,12H2,1H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=78.7992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.437 g/mol  logS: -5.37389  SlogP: 4.23199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411532  Sterimol/B1: 2.33388  Sterimol/B2: 4.06635  Sterimol/B3: 4.19007
  Sterimol/B4: 5.9103  Sterimol/L: 19.745 
 
 Surface and Volume Properties
  Accessible surface: 631.841  Positive charged surface: 372.748  Negative charged surface: 259.094  Volume: 332.5
  Hydrophobic surface: 544.084  Hydrophilic surface: 87.757
 
 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.