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ASINEX-ZINC00415879

 MMsINC code: MMs00131277
Type: Neutral
Formula: C15H16FN3O3S
SMILES:   S(CC(=O)NCC1OCCC1)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C15H16FN3O3S/c16-11-5-3-10(4-6-11)14-18-19-15(22-14)23-9-13(20)17-8-12-2-1-7-21-12/h3-6,12H,1-2,7-9H2,(H,17,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=56.2778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.375 g/mol  logS: -6.13762  SlogP: 2.263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127077  Sterimol/B1: 2.45489  Sterimol/B2: 2.80422  Sterimol/B3: 3.34378
  Sterimol/B4: 5.28422  Sterimol/L: 21.3717 
 
 Surface and Volume Properties
  Accessible surface: 592.327  Positive charged surface: 354.848  Negative charged surface: 237.479  Volume: 295.875
  Hydrophobic surface: 430.804  Hydrophilic surface: 161.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.