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IFLAB-ZINC04497348

 MMsINC code: MMs02055209
Type: Neutral
Formula: C16H15FN2O2S
SMILES:   s1cccc1CC(=O)NC1CC(=O)N(C1)c1cc(F)ccc1
InChI:   InChI=1/C16H15FN2O2S/c17-11-3-1-4-13(7-11)19-10-12(8-16(19)21)18-15(20)9-14-5-2-6-22-14/h1-7,12H,8-10H2,(H,18,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=61.9129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.372 g/mol  logS: -3.61533  SlogP: 2.35137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314421  Sterimol/B1: 2.52383  Sterimol/B2: 3.02087  Sterimol/B3: 3.70706
  Sterimol/B4: 6.03708  Sterimol/L: 18.2586 
 
 Surface and Volume Properties
  Accessible surface: 554.501  Positive charged surface: 298.728  Negative charged surface: 255.772  Volume: 285.5
  Hydrophobic surface: 479.732  Hydrophilic surface: 74.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.