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ENAMINE-ZINC03211021

 MMsINC code: MMs01307578
Type: Neutral
Formula: C25H28N2O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCCOC(=O)c1cc2c(cc1OC)cccc2
InChI:   InChI=1/C25H28N2O6S/c1-4-27(5-2)34(30,31)21-12-10-18(11-13-21)24(28)26-14-15-33-25(29)22-16-19-8-6-7-9-20(19)17-23(22)32-3/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.573 g/mol  logS: -6.20332  SlogP: 3.4657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640564  Sterimol/B1: 4.16531  Sterimol/B2: 4.28555  Sterimol/B3: 4.50337
  Sterimol/B4: 8.96786  Sterimol/L: 19.7033 
 
 Surface and Volume Properties
  Accessible surface: 800.546  Positive charged surface: 502.887  Negative charged surface: 285.714  Volume: 449.875
  Hydrophobic surface: 633.308  Hydrophilic surface: 167.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.