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ENAMINE-ZINC03432675

 MMsINC code: MMs01438578
Type: Neutral
Formula: C25H24N2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(OCC(=O)Nc1ccc(cc1)-c1ccccc1)=O)cccc2)C
InChI:   InChI=1/C25H24N2O5S/c1-33(30,31)27-16-21-10-6-5-9-20(21)15-23(27)25(29)32-17-24(28)26-22-13-11-19(12-14-22)18-7-3-2-4-8-18/h2-14,23H,15-17H2,1H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.542 g/mol  logS: -6.25733  SlogP: 3.48817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223369  Sterimol/B1: 3.22591  Sterimol/B2: 3.25939  Sterimol/B3: 4.22894
  Sterimol/B4: 6.32046  Sterimol/L: 23.1842 
 
 Surface and Volume Properties
  Accessible surface: 725.648  Positive charged surface: 389.564  Negative charged surface: 324.945  Volume: 421
  Hydrophobic surface: 608.141  Hydrophilic surface: 117.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.