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PUBCHEM-ZINC00944190

 MMsINC code: MMs02744000
Type: Neutral
Formula: C26H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)COc2ccc(cc2)-c2ccccc2)
cc1
InChI:   InChI=1/C26H24N4O4S/c1-18-16-25(28-19(2)27-18)30-35(32,33)24-14-10-22(11-15-24)29-26(31)17-34-23-12-8-21(9-13-23)20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H,29,31)(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.568 g/mol  logS: -7.03971  SlogP: 4.57874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313683  Sterimol/B1: 2.20438  Sterimol/B2: 2.37305  Sterimol/B3: 6.52398
  Sterimol/B4: 8.10149  Sterimol/L: 24.476 
 
 Surface and Volume Properties
  Accessible surface: 790.834  Positive charged surface: 426.219  Negative charged surface: 354.877  Volume: 446.375
  Hydrophobic surface: 624.622  Hydrophilic surface: 166.212
 
 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.