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PUBCHEM-ZINC06482422

 MMsINC code: MMs03758767
Type: Neutral
Formula: C18H24FNO2S
SMILES:   SCCCN1C2CCC1CC(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/t14-,15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=380.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.459 g/mol  logS: -3.74521  SlogP: 3.2551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151453  Sterimol/B1: 2.50488  Sterimol/B2: 3.56486  Sterimol/B3: 4.31193
  Sterimol/B4: 8.14817  Sterimol/L: 15.6009 
 
 Surface and Volume Properties
  Accessible surface: 542.971  Positive charged surface: 369.764  Negative charged surface: 173.207  Volume: 309.5
  Hydrophobic surface: 458.911  Hydrophilic surface: 84.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03758768
PUBCHEM-ZINC06482422