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PUBCHEM-ZINC00956494

 MMsINC code: MMs02744289
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)COc2cc(cc(C)c2C)C)cc1
InChI:   InChI=1/C23H26N4O4S/c1-14-10-15(2)18(5)21(11-14)31-13-22(28)26-19-6-8-20(9-7-19)32(29,30)27-23-24-16(3)12-17(4)25-23/h6-12H,13H2,1-5H3,(H,26,28)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -6.33322  SlogP: 3.837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293773  Sterimol/B1: 1.96926  Sterimol/B2: 4.2083  Sterimol/B3: 4.29899
  Sterimol/B4: 9.23236  Sterimol/L: 22.0754 
 
 Surface and Volume Properties
  Accessible surface: 751.514  Positive charged surface: 452.616  Negative charged surface: 298.898  Volume: 421.75
  Hydrophobic surface: 594.794  Hydrophilic surface: 156.72
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.