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OTAVA-ZINC01809203

 MMsINC code: MMs02564656
Type: Neutral
Formula: C25H20N6O2S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(Nc2nc(nc3c2cccc3)-c2ccccc2)cc1
InChI:   InChI=1/C25H20N6O2S/c1-17-15-16-26-25(27-17)31-34(32,33)20-13-11-19(12-14-20)28-24-21-9-5-6-10-22(21)29-23(30-24)18-7-3-2-4-8-18/h2-16H,1H3,(H,26,27,31)(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.541 g/mol  logS: -8.23149  SlogP: 4.93962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152519  Sterimol/B1: 2.57884  Sterimol/B2: 5.2259  Sterimol/B3: 8.01992
  Sterimol/B4: 8.86602  Sterimol/L: 17.3889 
 
 Surface and Volume Properties
  Accessible surface: 734.515  Positive charged surface: 404.267  Negative charged surface: 319.473  Volume: 426.375
  Hydrophobic surface: 585.118  Hydrophilic surface: 149.397
 
 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.