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MAYBRIDGE-ZINC00139376

 MMsINC code: MMs02139098
Type: Neutral
Formula: C13H17FN2S
SMILES:   S(\C(=N\c1ccccc1F)\N1CCCCC1)C
InChI:   InChI=1/C13H17FN2S/c1-17-13(16-9-5-2-6-10-16)15-12-8-4-3-7-11(12)14/h3-4,7-8H,2,5-6,9-10H2,1H3/b15-13-

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Potential Energy
Epot(MMFF94)=46.0047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.357 g/mol  logS: -3.67272  SlogP: 3.6621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773323  Sterimol/B1: 2.40918  Sterimol/B2: 3.45089  Sterimol/B3: 3.45643
  Sterimol/B4: 7.21984  Sterimol/L: 13.8148 
 
 Surface and Volume Properties
  Accessible surface: 464.1  Positive charged surface: 294.299  Negative charged surface: 169.801  Volume: 243.75
  Hydrophobic surface: 420.47  Hydrophilic surface: 43.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.