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OTAVA-ZINC00948872

 MMsINC code: MMs02557477
Type: Neutral
Formula: C24H22N2O5S2
SMILES:   S(=O)(=O)(Nc1cc(NS(=O)(=O)c2ccc(cc2)C)c2c(cccc2)c1O)c1ccc(cc
1)C
InChI:   InChI=1/C24H22N2O5S2/c1-16-7-11-18(12-8-16)32(28,29)25-22-15-23(24(27)21-6-4-3-5-20(21)22)26-33(30,31)19-13-9-17(2)10-14-19/h3-15,25-27H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.581 g/mol  logS: -7.17233  SlogP: 4.76384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190707  Sterimol/B1: 3.76722  Sterimol/B2: 3.89638  Sterimol/B3: 6.69412
  Sterimol/B4: 8.23223  Sterimol/L: 17.507 
 
 Surface and Volume Properties
  Accessible surface: 700.563  Positive charged surface: 362.917  Negative charged surface: 329.428  Volume: 420.125
  Hydrophobic surface: 529.327  Hydrophilic surface: 171.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.