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PUBCHEM-ZINC03744979

 MMsINC code: MMs03067942
Type: Neutral
Formula: C19H17FN2O2S
SMILES:   s1c2c(nc1C(N1CCCC1C(O)=O)c1ccc(F)cc1)cccc2
InChI:   InChI=1/C19H17FN2O2S/c20-13-9-7-12(8-10-13)17(22-11-3-5-15(22)19(23)24)18-21-14-4-1-2-6-16(14)25-18/h1-2,4,6-10,15,17H,3,5,11H2,(H,23,24)/t15-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=110.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.421 g/mol  logS: -4.38436  SlogP: 4.1693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168772  Sterimol/B1: 3.13907  Sterimol/B2: 4.97827  Sterimol/B3: 6.07596
  Sterimol/B4: 6.17695  Sterimol/L: 13.8002 
 
 Surface and Volume Properties
  Accessible surface: 548.305  Positive charged surface: 320.472  Negative charged surface: 227.832  Volume: 317.875
  Hydrophobic surface: 474.787  Hydrophilic surface: 73.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.