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IBS-ZINC05025563

 MMsINC code: MMs01913790
Type: Neutral
Formula: C19H16FN3O3S
SMILES:   S(\C(=C\c1ccc(OCc2ccc(F)cc2)cc1)\C(O)=O)c1[nH]nc(n1)C
InChI:   InChI=1/C19H16FN3O3S/c1-12-21-19(23-22-12)27-17(18(24)25)10-13-4-8-16(9-5-13)26-11-14-2-6-15(20)7-3-14/h2-10H,11H2,1H3,(H,24,25)(H,21,22,23)/b17-10-

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Potential Energy
Epot(MMFF94)=105.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.419 g/mol  logS: -6.04718  SlogP: 4.31542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606022  Sterimol/B1: 2.4631  Sterimol/B2: 3.03871  Sterimol/B3: 4.8826
  Sterimol/B4: 7.19099  Sterimol/L: 18.8227 
 
 Surface and Volume Properties
  Accessible surface: 652.62  Positive charged surface: 359.254  Negative charged surface: 293.366  Volume: 340.625
  Hydrophobic surface: 477.005  Hydrophilic surface: 175.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01913791
IBS-ZINC05025563