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IFLAB-ZINC04119754

 MMsINC code: MMs02017444
Type: Neutral
Formula: C12H13FN2OS
SMILES:   S(C)C1=NCCN1C(=O)Cc1ccc(F)cc1
InChI:   InChI=1/C12H13FN2OS/c1-17-12-14-6-7-15(12)11(16)8-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3

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Potential Energy
Epot(MMFF94)=49.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.313 g/mol  logS: -3.46023  SlogP: 1.92937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986959  Sterimol/B1: 2.56289  Sterimol/B2: 3.61794  Sterimol/B3: 3.62103
  Sterimol/B4: 6.89967  Sterimol/L: 13.3528 
 
 Surface and Volume Properties
  Accessible surface: 453.983  Positive charged surface: 282.839  Negative charged surface: 171.145  Volume: 229.125
  Hydrophobic surface: 387.13  Hydrophilic surface: 66.853
 
 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.