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PUBCHEM-ZINC05225593

 MMsINC code: MMs03225528
Type: Neutral
Formula: C26H28N2O4S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(OC(CC)C(=O)Nc1c2c(ccc1)cccc2)=O)C
InChI:   InChI=1/C26H28N2O4S/c1-3-23(25(30)27-21-15-9-13-18-10-7-8-14-20(18)21)32-26(31)22(16-17-33-2)28-24(29)19-11-5-4-6-12-19/h4-15,22-23H,3,16-17H2,1-2H3,(H,27,30)(H,28,29)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.586 g/mol  logS: -7.53612  SlogP: 4.6518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649662  Sterimol/B1: 2.56228  Sterimol/B2: 4.99487  Sterimol/B3: 6.96886
  Sterimol/B4: 7.55317  Sterimol/L: 20.7497 
 
 Surface and Volume Properties
  Accessible surface: 790.819  Positive charged surface: 442.22  Negative charged surface: 337.168  Volume: 445.75
  Hydrophobic surface: 657.636  Hydrophilic surface: 133.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.