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IFLAB-ZINC04101973

 MMsINC code: MMs02016077
Type: Neutral
Formula: C13H10FN3OS2
SMILES:   s1c(C(=O)C)c(nc1Nc1sc2cc(F)ccc2n1)C
InChI:   InChI=1/C13H10FN3OS2/c1-6-11(7(2)18)20-12(15-6)17-13-16-9-4-3-8(14)5-10(9)19-13/h3-5H,1-2H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.373 g/mol  logS: -4.83698  SlogP: 4.14652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00606204  Sterimol/B1: 1.98275  Sterimol/B2: 2.37688  Sterimol/B3: 2.5122
  Sterimol/B4: 6.31903  Sterimol/L: 16.2921 
 
 Surface and Volume Properties
  Accessible surface: 499.727  Positive charged surface: 255.158  Negative charged surface: 244.569  Volume: 255
  Hydrophobic surface: 395.549  Hydrophilic surface: 104.178
 
 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.