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CHEMBRIDGE-ZINC00310466

 MMsINC code: MMs00606194
Type: Neutral
Formula: C12H15FN2OS
SMILES:   S=C(Nc1ccc(F)cc1)NC(=O)C(C)(C)C
InChI:   InChI=1/C12H15FN2OS/c1-12(2,3)10(16)15-11(17)14-9-6-4-8(13)5-7-9/h4-7H,1-3H3,(H2,14,15,16,17)

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Potential Energy
Epot(MMFF94)=100.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.329 g/mol  logS: -3.95811  SlogP: 2.6848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583503  Sterimol/B1: 2.60654  Sterimol/B2: 2.77716  Sterimol/B3: 4.08956
  Sterimol/B4: 4.92268  Sterimol/L: 14.9107 
 
 Surface and Volume Properties
  Accessible surface: 468.827  Positive charged surface: 261.761  Negative charged surface: 207.066  Volume: 233.375
  Hydrophobic surface: 322.289  Hydrophilic surface: 146.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.