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ENAMINE-ZINC03538287

 MMsINC code: MMs01497331
Type: Neutral
Formula: C17H14FN3O2S
SMILES:   S(CC(=O)Nc1cc(F)ccc1C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C17H14FN3O2S/c1-11-7-8-13(18)9-14(11)19-15(22)10-24-17-21-20-16(23-17)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=75.7148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.382 g/mol  logS: -7.42693  SlogP: 3.91492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00660647  Sterimol/B1: 2.03026  Sterimol/B2: 2.15718  Sterimol/B3: 2.94677
  Sterimol/B4: 6.9672  Sterimol/L: 20.4214 
 
 Surface and Volume Properties
  Accessible surface: 595.424  Positive charged surface: 299.906  Negative charged surface: 295.518  Volume: 304.75
  Hydrophobic surface: 457.888  Hydrophilic surface: 137.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.