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ASINEX-ZINC04703369

 MMsINC code: MMs00361987
Type: Neutral
Formula: C13H19FN2O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C)C)c1ccc(F)cc1
InChI:   InChI=1/C13H19FN2O2S/c1-11(2)15-7-9-16(10-8-15)19(17,18)13-5-3-12(14)4-6-13/h3-6,11H,7-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=54.1595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -2.29457  SlogP: 1.5404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890338  Sterimol/B1: 2.50115  Sterimol/B2: 2.83831  Sterimol/B3: 4.82938
  Sterimol/B4: 5.43148  Sterimol/L: 14.9594 
 
 Surface and Volume Properties
  Accessible surface: 488.175  Positive charged surface: 300.194  Negative charged surface: 187.981  Volume: 259.75
  Hydrophobic surface: 393.19  Hydrophilic surface: 94.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00361988
ASINEX-ZINC04703369