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PUBCHEM-ZINC06425696

 MMsINC code: MMs03725198
Type: Neutral
Formula: C18H18F3NO2S
SMILES:   s1cc(cc1C(N1CCCC1C(O)=O)c1cc(ccc1)C(F)(F)F)C
InChI:   InChI=1/C18H18F3NO2S/c1-11-8-15(25-10-11)16(22-7-3-6-14(22)17(23)24)12-4-2-5-13(9-12)18(19,20)21/h2,4-5,8-10,14,16H,3,6-7H2,1H3,(H,23,24)/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.407 g/mol  logS: -4.59614  SlogP: 5.12072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234625  Sterimol/B1: 2.48016  Sterimol/B2: 3.07348  Sterimol/B3: 5.32287
  Sterimol/B4: 9.23146  Sterimol/L: 12.9111 
 
 Surface and Volume Properties
  Accessible surface: 549.09  Positive charged surface: 284.556  Negative charged surface: 264.534  Volume: 318.125
  Hydrophobic surface: 398.936  Hydrophilic surface: 150.154
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.