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ASINEX-ZINC04935408

 MMsINC code: MMs00405448
Type: Neutral
Formula: C16H20FN3O4S
SMILES:   S(CC(=O)N(CCOC)CCOC)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C16H20FN3O4S/c1-22-9-7-20(8-10-23-2)14(21)11-25-16-19-18-15(24-16)12-3-5-13(17)6-4-12/h3-6H,7-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.417 g/mol  logS: -5.62189  SlogP: 2.0892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432242  Sterimol/B1: 2.20126  Sterimol/B2: 2.58323  Sterimol/B3: 4.08217
  Sterimol/B4: 9.89017  Sterimol/L: 18.7586 
 
 Surface and Volume Properties
  Accessible surface: 641.399  Positive charged surface: 440.445  Negative charged surface: 200.954  Volume: 334.75
  Hydrophobic surface: 516.528  Hydrophilic surface: 124.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.