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PUBCHEM-ZINC03744891

 MMsINC code: MMs03067923
Type: Neutral
Formula: C19H17FN2O2S
SMILES:   s1c2c(nc1C(N1CCCC1C(O)=O)c1ccccc1F)cccc2
InChI:   InChI=1/C19H17FN2O2S/c20-13-7-2-1-6-12(13)17(22-11-5-9-15(22)19(23)24)18-21-14-8-3-4-10-16(14)25-18/h1-4,6-8,10,15,17H,5,9,11H2,(H,23,24)/t15-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=103.212 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: 0.149313  Sterimol/B1: 2.98463  Sterimol/B2: 3.4406  Sterimol/B3: 5.02947
  Sterimol/B4: 8.20959  Sterimol/L: 13.3645 
 
 Surface and Volume Properties
  Accessible surface: 558.132  Positive charged surface: 320.287  Negative charged surface: 237.845  Volume: 319
  Hydrophobic surface: 484.231  Hydrophilic surface: 73.901
 
 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.