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PUBCHEM-ZINC00951231

 MMsINC code: MMs02744174
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)COc2c(C)c(ccc2C)C)cc1
InChI:   InChI=1/C23H26N4O4S/c1-14-6-7-15(2)22(18(14)5)31-13-21(28)26-19-8-10-20(11-9-19)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)=66.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -6.01977  SlogP: 3.837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072706  Sterimol/B1: 2.44564  Sterimol/B2: 3.89896  Sterimol/B3: 6.32137
  Sterimol/B4: 7.10957  Sterimol/L: 21.34 
 
 Surface and Volume Properties
  Accessible surface: 742.902  Positive charged surface: 435.378  Negative charged surface: 307.524  Volume: 422.125
  Hydrophobic surface: 583.145  Hydrophilic surface: 159.757
 
 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.