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ASINEX-ZINC04476051

 MMsINC code: MMs00339726
Type: Neutral
Formula: C19H20N4O4S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1N)COc1ccc(OC)cc1
InChI:   InChI=1/C19H20N4O4S/c1-25-14-5-3-13(4-6-14)17(24)12-28-19-22-21-18(23(19)20)11-27-16-9-7-15(26-2)8-10-16/h3-10H,11-12,20H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -5.43656  SlogP: 2.8295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213557  Sterimol/B1: 1.97763  Sterimol/B2: 2.78595  Sterimol/B3: 4.45169
  Sterimol/B4: 7.14555  Sterimol/L: 24.0496 
 
 Surface and Volume Properties
  Accessible surface: 699.234  Positive charged surface: 443.408  Negative charged surface: 255.826  Volume: 365.625
  Hydrophobic surface: 498.131  Hydrophilic surface: 201.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.