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IFLAB-ZINC04137677

 MMsINC code: MMs02020516
Type: Neutral
Formula: C13H10FN3O2S2
SMILES:   s1cc(nc1Nc1sc2c(n1)c(F)ccc2)C(OCC)=O
InChI:   InChI=1/C13H10FN3O2S2/c1-2-19-11(18)8-6-20-12(15-8)17-13-16-10-7(14)4-3-5-9(10)21-13/h3-6H,2H2,1H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.372 g/mol  logS: -4.92026  SlogP: 3.8122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00430993  Sterimol/B1: 2.37518  Sterimol/B2: 2.37529  Sterimol/B3: 2.88809
  Sterimol/B4: 6.26134  Sterimol/L: 18.1282 
 
 Surface and Volume Properties
  Accessible surface: 532.547  Positive charged surface: 290.671  Negative charged surface: 241.877  Volume: 266
  Hydrophobic surface: 381.383  Hydrophilic surface: 151.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.