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COMGENEX-ZINC04753102

 MMsINC code: MMs01157636
Type: Neutral
Formula: C15H18FNO3S
SMILES:   S1CC(N(C(=O)c2ccccc2F)C1CC(C)C)C(O)=O
InChI:   InChI=1/C15H18FNO3S/c1-9(2)7-13-17(12(8-21-13)15(19)20)14(18)10-5-3-4-6-11(10)16/h3-6,9,12-13H,7-8H2,1-2H3,(H,19,20)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.377 g/mol  logS: -4.29671  SlogP: 2.8401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197959  Sterimol/B1: 2.64303  Sterimol/B2: 2.88083  Sterimol/B3: 4.8404
  Sterimol/B4: 6.87489  Sterimol/L: 12.2527 
 
 Surface and Volume Properties
  Accessible surface: 480.643  Positive charged surface: 279.072  Negative charged surface: 201.571  Volume: 278.75
  Hydrophobic surface: 310.897  Hydrophilic surface: 169.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01157637
COMGENEX-ZINC04753102