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IFLAB-ZINC04120493

 MMsINC code: MMs02018091
Type: Neutral
Formula: C12H13FN2OS
SMILES:   S(Cc1ccccc1F)C1=NCCN1C(=O)C
InChI:   InChI=1/C12H13FN2OS/c1-9(16)15-7-6-14-12(15)17-8-10-4-2-3-5-11(10)13/h2-5H,6-8H2,1H3

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Potential Energy
Epot(MMFF94)=40.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.313 g/mol  logS: -3.40612  SlogP: 2.5434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944874  Sterimol/B1: 2.53196  Sterimol/B2: 3.6441  Sterimol/B3: 3.83749
  Sterimol/B4: 6.61081  Sterimol/L: 13.6471 
 
 Surface and Volume Properties
  Accessible surface: 458.541  Positive charged surface: 289.624  Negative charged surface: 168.917  Volume: 229.75
  Hydrophobic surface: 383.643  Hydrophilic surface: 74.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.