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ASINEX-ZINC04838580

 MMsINC code: MMs00376739
Type: Neutral
Formula: C20H13FN2O2S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)c3ccccc3F)cc1O)cccc2
InChI:   InChI=1/C20H13FN2O2S/c21-15-6-2-1-5-13(15)19(25)22-12-9-10-14(17(24)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)=100.623 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: 0.00935498  Sterimol/B1: 2.23486  Sterimol/B2: 2.92011  Sterimol/B3: 3.26041
  Sterimol/B4: 5.10046  Sterimol/L: 20.4236 
 
 Surface and Volume Properties
  Accessible surface: 588.066  Positive charged surface: 306.561  Negative charged surface: 281.505  Volume: 320
  Hydrophobic surface: 493.603  Hydrophilic surface: 94.463
 
 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.