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ASINEX-ZINC00830061

 MMsINC code: MMs00185069
Type: Neutral
Formula: C20H13FN2O2S
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3ccccc3F)ccc1O)cccc2
InChI:   InChI=1/C20H13FN2O2S/c21-15-6-2-1-5-13(15)19(25)22-12-9-10-17(24)14(11-12)20-23-16-7-3-4-8-18(16)26-20/h1-11,24H,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.4 g/mol  logS: -6.65867  SlogP: 5.0603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123108  Sterimol/B1: 2.097  Sterimol/B2: 3.57481  Sterimol/B3: 4.68998
  Sterimol/B4: 6.4722  Sterimol/L: 18.4184 
 
 Surface and Volume Properties
  Accessible surface: 588.906  Positive charged surface: 304.815  Negative charged surface: 284.092  Volume: 320.875
  Hydrophobic surface: 497.311  Hydrophilic surface: 91.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.