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ASINEX-ZINC00678525

 MMsINC code: MMs00148552
Type: Neutral
Formula: C18H13FN2O3S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(=O)Nc1ccccc1F
InChI:   InChI=1/C18H13FN2O3S/c19-13-7-1-2-8-14(13)20-17(22)11-21-15-9-3-5-12-6-4-10-16(18(12)15)25(21,23)24/h1-10H,11H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.377 g/mol  logS: -5.64609  SlogP: 3.1263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114292  Sterimol/B1: 2.30409  Sterimol/B2: 3.38236  Sterimol/B3: 6.03275
  Sterimol/B4: 6.32685  Sterimol/L: 15.9763 
 
 Surface and Volume Properties
  Accessible surface: 553.628  Positive charged surface: 266.733  Negative charged surface: 276.799  Volume: 301
  Hydrophobic surface: 452.987  Hydrophilic surface: 100.641
 
 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.