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ASINEX-ZINC05001304

 MMsINC code: MMs00430446
Type: Neutral
Formula: C13H10FN3OS2
SMILES:   S1CC(=O)N(C1=N)c1sc(cn1)Cc1ccccc1F
InChI:   InChI=1/C13H10FN3OS2/c14-10-4-2-1-3-8(10)5-9-6-16-13(20-9)17-11(18)7-19-12(17)15/h1-4,6,15H,5,7H2/b15-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.373 g/mol  logS: -4.98793  SlogP: 2.88754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100465  Sterimol/B1: 2.58951  Sterimol/B2: 3.40883  Sterimol/B3: 5.0748
  Sterimol/B4: 5.17137  Sterimol/L: 14.2938 
 
 Surface and Volume Properties
  Accessible surface: 496.89  Positive charged surface: 279.391  Negative charged surface: 217.499  Volume: 256.125
  Hydrophobic surface: 335.885  Hydrophilic surface: 161.005
 
 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.