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PUBCHEM-ZINC06322548

 MMsINC code: MMs03674538
Type: Neutral
Formula: C17H16F3NO2S
SMILES:   s1cccc1C(N1CCCC1C(O)=O)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C17H16F3NO2S/c18-17(19,20)12-7-5-11(6-8-12)15(14-4-2-10-24-14)21-9-1-3-13(21)16(22)23/h2,4-8,10,13,15H,1,3,9H2,(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)=101.88 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: 0.173534  Sterimol/B1: 2.33568  Sterimol/B2: 3.39978  Sterimol/B3: 4.19613
  Sterimol/B4: 9.4919  Sterimol/L: 12.9966 
 
 Surface and Volume Properties
  Accessible surface: 530.855  Positive charged surface: 273.84  Negative charged surface: 257.016  Volume: 299.375
  Hydrophobic surface: 365.011  Hydrophilic surface: 165.844
 
 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


MMs03674539
PUBCHEM-ZINC06322548