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OTAVA-ZINC06142690

 MMsINC code: MMs02605485
Type: Neutral
Formula: C28H20N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)Nc1c2c(ccc1)C(=O)c1c(cccc1)C2=O)c1cc
c(cc1)C
InChI:   InChI=1/C28H20N2O5S/c1-17-13-15-18(16-14-17)36(34,35)30-23-11-5-4-9-21(23)28(33)29-24-12-6-10-22-25(24)27(32)20-8-3-2-7-19(20)26(22)31/h2-16,30H,1H3,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.543 g/mol  logS: -7.99075  SlogP: 4.82352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217946  Sterimol/B1: 1.99514  Sterimol/B2: 3.1669  Sterimol/B3: 7.70861
  Sterimol/B4: 9.39111  Sterimol/L: 16.7612 
 
 Surface and Volume Properties
  Accessible surface: 742.545  Positive charged surface: 385.449  Negative charged surface: 357.096  Volume: 440.5
  Hydrophobic surface: 589.584  Hydrophilic surface: 152.961
 
 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.