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OTAVA-ZINC00646856

 MMsINC code: MMs02556028
Type: Neutral
Formula: C24H22N8O2S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(Nc2nc(nc3n(ncc23)CCc2ccccc2)C)cc1
InChI:   InChI=1/C24H22N8O2S/c1-17-28-22(21-16-27-32(23(21)29-17)15-12-18-6-3-2-4-7-18)30-19-8-10-20(11-9-19)35(33,34)31-24-25-13-5-14-26-24/h2-11,13-14,16H,12,15H2,1H3,(H,25,26,31)(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.56 g/mol  logS: -6.14865  SlogP: 3.97819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565752  Sterimol/B1: 2.54668  Sterimol/B2: 2.57907  Sterimol/B3: 6.3859
  Sterimol/B4: 7.12874  Sterimol/L: 22.3838 
 
 Surface and Volume Properties
  Accessible surface: 770.809  Positive charged surface: 490.14  Negative charged surface: 275.272  Volume: 436.125
  Hydrophobic surface: 600.465  Hydrophilic surface: 170.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.