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CHEMBRIDGE-ZINC02875426

 MMsINC code: MMs00731660
Type: Neutral
Formula: C12H11FN2OS
SMILES:   s1c(cnc1NC(=O)C)Cc1ccccc1F
InChI:   InChI=1/C12H11FN2OS/c1-8(16)15-12-14-7-10(17-12)6-9-4-2-3-5-11(9)13/h2-5,7H,6H2,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=33.2556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.297 g/mol  logS: -3.31653  SlogP: 2.83137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106554  Sterimol/B1: 3.29538  Sterimol/B2: 3.41514  Sterimol/B3: 4.51265
  Sterimol/B4: 4.61719  Sterimol/L: 14.2104 
 
 Surface and Volume Properties
  Accessible surface: 450.987  Positive charged surface: 260.821  Negative charged surface: 190.166  Volume: 224.25
  Hydrophobic surface: 376.042  Hydrophilic surface: 74.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.