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OTAVA-ZINC00954838

 MMsINC code: MMs02558019
Type: Neutral
Formula: C24H20N4O5S
SMILES:   S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1
InChI:   InChI=1/C24H20N4O5S/c1-32-23-15-22(25-16-26-23)28-34(30,31)19-13-11-17(12-14-19)27-24(29)20-9-5-6-10-21(20)33-18-7-3-2-4-8-18/h2-16H,1H3,(H,27,29)(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.513 g/mol  logS: -6.37518  SlogP: 4.3306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136332  Sterimol/B1: 2.50897  Sterimol/B2: 3.22113  Sterimol/B3: 7.74835
  Sterimol/B4: 7.90434  Sterimol/L: 18.6237 
 
 Surface and Volume Properties
  Accessible surface: 755.558  Positive charged surface: 453.275  Negative charged surface: 302.283  Volume: 418.625
  Hydrophobic surface: 579.428  Hydrophilic surface: 176.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.