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ASINEX-ZINC01103172

 MMsINC code: MMs00228958
Type: Neutral
Formula: C17H11FN2O2S2
SMILES:   s1c2c(nc1SC1CC(=O)N(C1=O)c1ccc(F)cc1)cccc2
InChI:   InChI=1/C17H11FN2O2S2/c18-10-5-7-11(8-6-10)20-15(21)9-14(16(20)22)24-17-19-12-3-1-2-4-13(12)23-17/h1-8,14H,9H2/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.417 g/mol  logS: -6.29662  SlogP: 3.8596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819012  Sterimol/B1: 3.22875  Sterimol/B2: 3.99966  Sterimol/B3: 4.06964
  Sterimol/B4: 6.23183  Sterimol/L: 15.6271 
 
 Surface and Volume Properties
  Accessible surface: 554.018  Positive charged surface: 258.163  Negative charged surface: 295.854  Volume: 299.5
  Hydrophobic surface: 429.425  Hydrophilic surface: 124.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.