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ASINEX-ZINC00201314

 MMsINC code: MMs00091255
Type: Neutral
Formula: C13H14FN3O2S
SMILES:   S1C(N(N=C1NC(=O)C)C(=O)C)(C)c1ccc(F)cc1
InChI:   InChI=1/C13H14FN3O2S/c1-8(18)15-12-16-17(9(2)19)13(3,20-12)10-4-6-11(14)7-5-10/h4-7H,1-3H3,(H,15,16,18)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=59.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -4.08114  SlogP: 2.3123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196927  Sterimol/B1: 2.75992  Sterimol/B2: 3.63751  Sterimol/B3: 5.27144
  Sterimol/B4: 6.73389  Sterimol/L: 14.1282 
 
 Surface and Volume Properties
  Accessible surface: 493.984  Positive charged surface: 266.544  Negative charged surface: 227.441  Volume: 258.625
  Hydrophobic surface: 360.74  Hydrophilic surface: 133.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.