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IFLAB-ZINC05147273

 MMsINC code: MMs02073078
Type: Neutral
Formula: C19H20FN3O2S
SMILES:   S1C=C(n2cc(nc12)-c1ccc(F)cc1)CC(=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C19H20FN3O2S/c1-12-8-22(9-13(2)25-12)18(24)7-16-11-26-19-21-17(10-23(16)19)14-3-5-15(20)6-4-14/h3-6,10-13H,7-9H2,1-2H3/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=96.7943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.452 g/mol  logS: -4.98206  SlogP: 3.6192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702706  Sterimol/B1: 2.44255  Sterimol/B2: 2.52833  Sterimol/B3: 5.45774
  Sterimol/B4: 8.50355  Sterimol/L: 17.2054 
 
 Surface and Volume Properties
  Accessible surface: 616.204  Positive charged surface: 349.508  Negative charged surface: 266.696  Volume: 340
  Hydrophobic surface: 507.29  Hydrophilic surface: 108.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.