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PUBCHEM-ZINC06343803

 MMsINC code: MMs03677462
Type: Neutral
Formula: C17H16F3NO2S
SMILES:   s1cccc1C(N1CCCC1C(O)=O)c1ccccc1C(F)(F)F
InChI:   InChI=1/C17H16F3NO2S/c18-17(19,20)12-6-2-1-5-11(12)15(14-8-4-10-24-14)21-9-3-7-13(21)16(22)23/h1-2,4-6,8,10,13,15H,3,7,9H2,(H,22,23)/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.38 g/mol  logS: -4.43567  SlogP: 4.8123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350455  Sterimol/B1: 2.54514  Sterimol/B2: 5.77664  Sterimol/B3: 6.04446
  Sterimol/B4: 6.34668  Sterimol/L: 11.7397 
 
 Surface and Volume Properties
  Accessible surface: 510.362  Positive charged surface: 271.869  Negative charged surface: 238.493  Volume: 299.75
  Hydrophobic surface: 379.028  Hydrophilic surface: 131.334
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03677463
PUBCHEM-ZINC06343803