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ASINEX-ZINC04880382

 MMsINC code: MMs00392660
Type: Neutral
Formula: C17H16FN3O2S2
SMILES:   s1c(nnc1N(C(=O)Cc1sccc1)CCOC)-c1ccc(F)cc1
InChI:   InChI=1/C17H16FN3O2S2/c1-23-9-8-21(15(22)11-14-3-2-10-24-14)17-20-19-16(25-17)12-4-6-13(18)7-5-12/h2-7,10H,8-9,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.464 g/mol  logS: -6.17851  SlogP: 3.62777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723783  Sterimol/B1: 2.09852  Sterimol/B2: 2.42582  Sterimol/B3: 5.30611
  Sterimol/B4: 9.20783  Sterimol/L: 16.4754 
 
 Surface and Volume Properties
  Accessible surface: 610.08  Positive charged surface: 343.893  Negative charged surface: 266.187  Volume: 330.75
  Hydrophobic surface: 547.676  Hydrophilic surface: 62.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.