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IBS-ZINC02119286

 MMsINC code: MMs01789756
Type: Neutral
Formula: C14H17FN4OS
SMILES:   S(\C(=N/c1ccc(F)cc1)\NC#N)CC(=O)NC(C)(C)C
InChI:   InChI=1/C14H17FN4OS/c1-14(2,3)19-12(20)8-21-13(17-9-16)18-11-6-4-10(15)5-7-11/h4-7H,8H2,1-3H3,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=30.8704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.61209  SlogP: 2.53178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543346  Sterimol/B1: 2.45157  Sterimol/B2: 4.735  Sterimol/B3: 4.78139
  Sterimol/B4: 5.8586  Sterimol/L: 16.5684 
 
 Surface and Volume Properties
  Accessible surface: 565.134  Positive charged surface: 326.927  Negative charged surface: 238.207  Volume: 285.75
  Hydrophobic surface: 357.093  Hydrophilic surface: 208.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.