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IFLAB-ZINC04119844

 MMsINC code: MMs02017526
Type: Neutral
Formula: C12H13FN2OS
SMILES:   S(Cc1cc(F)ccc1)C1=NCCN1C(=O)C
InChI:   InChI=1/C12H13FN2OS/c1-9(16)15-6-5-14-12(15)17-8-10-3-2-4-11(13)7-10/h2-4,7H,5-6,8H2,1H3

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Potential Energy
Epot(MMFF94)=32.1362 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: 0.0792166  Sterimol/B1: 2.42218  Sterimol/B2: 3.63313  Sterimol/B3: 3.8476
  Sterimol/B4: 6.3053  Sterimol/L: 14.1494 
 
 Surface and Volume Properties
  Accessible surface: 467.049  Positive charged surface: 291.007  Negative charged surface: 176.042  Volume: 230.875
  Hydrophobic surface: 388.171  Hydrophilic surface: 78.878
 
 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.