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NCID-ZINC01612868

 MMsINC code: MMs02263105
Type: Neutral
Formula: C24H20N6O2S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(Nc2c3c(nc4ncccc24)cccc3)cc1
InChI:   InChI=1/C24H20N6O2S/c1-15-14-16(2)27-24(26-15)30-33(31,32)18-11-9-17(10-12-18)28-22-19-6-3-4-8-21(19)29-23-20(22)7-5-13-25-23/h3-14H,1-2H3,(H,25,28,29)(H,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.53 g/mol  logS: -7.68512  SlogP: 4.73424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135521  Sterimol/B1: 2.36432  Sterimol/B2: 5.20852  Sterimol/B3: 6.19274
  Sterimol/B4: 7.83433  Sterimol/L: 16.9244 
 
 Surface and Volume Properties
  Accessible surface: 688.818  Positive charged surface: 395.095  Negative charged surface: 287.775  Volume: 410.375
  Hydrophobic surface: 515.781  Hydrophilic surface: 173.037
 
 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.