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PUBCHEM-ZINC06482450

 MMsINC code: MMs03758804
Type: Ionized
Formula: C18H25FNO2S+
SMILES:   SCCC[NH+]1C2CCC1CC(C2C(OC)=O)c1ccc(F)cc1
InChI:   InChI=1/C18H24FNO2S/c1-22-18(21)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)20(14)9-2-10-23/h3-6,14-17,23H,2,7-11H2,1H3/p+1/t14-,15+,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.467 g/mol  logS: -3.72082  SlogP: 1.838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.174808  Sterimol/B1: 1.98279  Sterimol/B2: 2.12686  Sterimol/B3: 5.7137
  Sterimol/B4: 7.97727  Sterimol/L: 16.1613 
 
 Surface and Volume Properties
  Accessible surface: 576.473  Positive charged surface: 389.556  Negative charged surface: 186.916  Volume: 329.375
  Hydrophobic surface: 494.35  Hydrophilic surface: 82.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03758803
PUBCHEM-ZINC06482450