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CHEMBRIDGE-ZINC00273158

 MMsINC code: MMs00599740
Type: Neutral
Formula: C15H11FN2OS2
SMILES:   s1c2c(nc1SCC(=O)Nc1cc(F)ccc1)cccc2
InChI:   InChI=1/C15H11FN2OS2/c16-10-4-3-5-11(8-10)17-14(19)9-20-15-18-12-6-1-2-7-13(12)21-15/h1-8H,9H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.396 g/mol  logS: -5.98454  SlogP: 4.1662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00804242  Sterimol/B1: 2.37709  Sterimol/B2: 2.75181  Sterimol/B3: 3.35377
  Sterimol/B4: 4.3626  Sterimol/L: 18.7185 
 
 Surface and Volume Properties
  Accessible surface: 543.756  Positive charged surface: 257.87  Negative charged surface: 285.886  Volume: 274
  Hydrophobic surface: 427.356  Hydrophilic surface: 116.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.