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PUBCHEM-ZINC06206522

 MMsINC code: MMs03614268
Type: Neutral
Formula: C18H18F3NO2S
SMILES:   s1c(ccc1C)C(N1CCCC1C(O)=O)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C18H18F3NO2S/c1-11-7-8-15(25-11)16(22-9-3-6-14(22)17(23)24)12-4-2-5-13(10-12)18(19,20)21/h2,4-5,7-8,10,14,16H,3,6,9H2,1H3,(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)=108.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.407 g/mol  logS: -4.74906  SlogP: 5.12072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249813  Sterimol/B1: 2.4653  Sterimol/B2: 3.40298  Sterimol/B3: 5.07143
  Sterimol/B4: 9.28257  Sterimol/L: 13.5125 
 
 Surface and Volume Properties
  Accessible surface: 559.617  Positive charged surface: 295.012  Negative charged surface: 264.604  Volume: 317.25
  Hydrophobic surface: 396.053  Hydrophilic surface: 163.564
 
 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.