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ENAMINE-ZINC03208466

 MMsINC code: MMs01306823
Type: Neutral
Formula: C23H24N2O7S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCCOC(=O)C1=Cc2c(OC1=O)cccc
2
InChI:   InChI=1/C23H24N2O7S/c1-3-25(4-2)33(29,30)18-11-9-16(10-12-18)21(26)24-13-14-31-22(27)19-15-17-7-5-6-8-20(17)32-23(19)28/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.518 g/mol  logS: -5.69721  SlogP: 1.9927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438377  Sterimol/B1: 3.49107  Sterimol/B2: 3.69334  Sterimol/B3: 4.45532
  Sterimol/B4: 9.26145  Sterimol/L: 19.5883 
 
 Surface and Volume Properties
  Accessible surface: 758.891  Positive charged surface: 442.974  Negative charged surface: 315.917  Volume: 422.125
  Hydrophobic surface: 538.379  Hydrophilic surface: 220.512
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.