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ASINEX-ZINC04943917

MMsINC code: MMs00408479

Type: Neutral
Formula: C20H22N4O4S
SMILES:   S(=O)(=O)(N(Cc1onc(n1)-c1cc(ccc1)C)CC)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C20H22N4O4S/c1-4-24(29(26,27)18-10-8-17(9-11-18)21-15(3)25)13-19-22-20(23-28-19)16-7-5-6-14(2)12-16/h5-12H,4,13H2,1-3H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.9953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.486 g/mol  logS: -5.87577  SlogP: 3.48062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318014  Sterimol/B1: 2.55704  Sterimol/B2: 3.14635  Sterimol/B3: 4.5885
  Sterimol/B4: 8.57804  Sterimol/L: 21.371 
 
 Surface and Volume Properties
  Accessible surface: 683.662  Positive charged surface: 387.126  Negative charged surface: 296.535  Volume: 376.125
  Hydrophobic surface: 511.835  Hydrophilic surface: 171.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.