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COMGENEX-ZINC04795986

 MMsINC code: MMs01161688
Type: Neutral
Formula: C14H16FNO3S
SMILES:   S1CC(N(C(=O)c2cc(F)ccc2)C1C(C)C)C(O)=O
InChI:   InChI=1/C14H16FNO3S/c1-8(2)13-16(11(7-20-13)14(18)19)12(17)9-4-3-5-10(15)6-9/h3-6,8,11,13H,7H2,1-2H3,(H,18,19)/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.35 g/mol  logS: -3.46804  SlogP: 2.45  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159528  Sterimol/B1: 2.24862  Sterimol/B2: 3.37432  Sterimol/B3: 3.84129
  Sterimol/B4: 7.33387  Sterimol/L: 12.2954 
 
 Surface and Volume Properties
  Accessible surface: 456.838  Positive charged surface: 244.954  Negative charged surface: 211.884  Volume: 258.375
  Hydrophobic surface: 290.118  Hydrophilic surface: 166.72
 
 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


MMs01161689
COMGENEX-ZINC04795986