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ASINEX-ZINC00888648

 MMsINC code: MMs00208956
Type: Neutral
Formula: C21H22N4O6S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)COc2ccccc2C)cc1
InChI:   InChI=1/C21H22N4O6S/c1-14-6-4-5-7-17(14)31-13-19(26)22-15-8-10-16(11-9-15)32(27,28)25-18-12-20(29-2)24-21(23-18)30-3/h4-12H,13H2,1-3H3,(H,22,26)(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.495 g/mol  logS: -5.48188  SlogP: 2.62052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410256  Sterimol/B1: 3.95949  Sterimol/B2: 4.43431  Sterimol/B3: 4.48045
  Sterimol/B4: 6.83491  Sterimol/L: 21.1507 
 
 Surface and Volume Properties
  Accessible surface: 740.957  Positive charged surface: 483.58  Negative charged surface: 257.377  Volume: 406.625
  Hydrophobic surface: 561.176  Hydrophilic surface: 179.781
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.