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ASINEX-ZINC00888651

 MMsINC code: MMs00208957
Type: Neutral
Formula: C21H22N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)COc2ccccc2C)cc1
InChI:   InChI=1/C21H22N4O4S/c1-14-6-4-5-7-19(14)29-13-20(26)24-17-8-10-18(11-9-17)30(27,28)25-21-22-15(2)12-16(3)23-21/h4-12H,13H2,1-3H3,(H,24,26)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.497 g/mol  logS: -5.38538  SlogP: 3.22016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034771  Sterimol/B1: 3.81685  Sterimol/B2: 4.11972  Sterimol/B3: 4.37504
  Sterimol/B4: 6.81434  Sterimol/L: 21.1537 
 
 Surface and Volume Properties
  Accessible surface: 702.73  Positive charged surface: 412.793  Negative charged surface: 289.937  Volume: 386.5
  Hydrophobic surface: 543.711  Hydrophilic surface: 159.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.