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OTAVA-ZINC01895816

 MMsINC code: MMs02565229
Type: Neutral
Formula: C20H20N6O2S3
SMILES:   s1c(-c2nc(sc2)Nc2ccc(S(=O)(=O)Nc3nc(cc(n3)C)C)cc2)c(nc1C)C
InChI:   InChI=1/C20H20N6O2S3/c1-11-9-12(2)22-19(21-11)26-31(27,28)16-7-5-15(6-8-16)24-20-25-17(10-29-20)18-13(3)23-14(4)30-18/h5-10H,1-4H3,(H,24,25)(H,21,22,26)

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Potential Energy
Epot(MMFF94)=41.2162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.618 g/mol  logS: -5.80908  SlogP: 4.83468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386062  Sterimol/B1: 2.33803  Sterimol/B2: 2.42939  Sterimol/B3: 5.89589
  Sterimol/B4: 8.09867  Sterimol/L: 22.2164 
 
 Surface and Volume Properties
  Accessible surface: 716.242  Positive charged surface: 394.646  Negative charged surface: 321.596  Volume: 403.375
  Hydrophobic surface: 555.454  Hydrophilic surface: 160.788
 
 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.