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PUBCHEM-ZINC01115599

 MMsINC code: MMs02772803
Type: Neutral
Formula: C25H24N2O5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC)=O)c1cc(ccc1)C(=O)N1CCCc2c1cccc2
InChI:   InChI=1/C25H24N2O5S/c1-2-32-25(29)19-12-14-21(15-13-19)26-33(30,31)22-10-5-8-20(17-22)24(28)27-16-6-9-18-7-3-4-11-23(18)27/h3-5,7-8,10-15,17,26H,2,6,9,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.542 g/mol  logS: -6.0053  SlogP: 4.25707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714281  Sterimol/B1: 2.7672  Sterimol/B2: 3.67181  Sterimol/B3: 5.23937
  Sterimol/B4: 8.92812  Sterimol/L: 20.5249 
 
 Surface and Volume Properties
  Accessible surface: 739.744  Positive charged surface: 440.577  Negative charged surface: 299.168  Volume: 420.5
  Hydrophobic surface: 571.912  Hydrophilic surface: 167.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.