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PUBCHEM-ZINC06482422

 MMsINC code: MMs03758768
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7234 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: 0.147197  Sterimol/B1: 2.44649  Sterimol/B2: 3.04573  Sterimol/B3: 4.8164
  Sterimol/B4: 7.84968  Sterimol/L: 16.4613 
 
 Surface and Volume Properties
  Accessible surface: 573.775  Positive charged surface: 387.995  Negative charged surface: 185.78  Volume: 328.875
  Hydrophobic surface: 478.875  Hydrophilic surface: 94.9
 
 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:


MMs03758767
PUBCHEM-ZINC06482422