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ASINEX-ZINC01379425

 MMsINC code: MMs00252058
Type: Neutral
Formula: C17H18FN3O2S
SMILES:   s1cccc1CNC(=O)C1N(CCC1)C(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C17H18FN3O2S/c18-12-5-7-13(8-6-12)20-17(23)21-9-1-4-15(21)16(22)19-11-14-3-2-10-24-14/h2-3,5-8,10,15H,1,4,9,11H2,(H,19,22)(H,20,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=63.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.414 g/mol  logS: -3.9167  SlogP: 3.4663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487396  Sterimol/B1: 3.20137  Sterimol/B2: 3.30068  Sterimol/B3: 3.83748
  Sterimol/B4: 7.53848  Sterimol/L: 17.3572 
 
 Surface and Volume Properties
  Accessible surface: 596.875  Positive charged surface: 345.408  Negative charged surface: 251.466  Volume: 311.25
  Hydrophobic surface: 537.631  Hydrophilic surface: 59.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.