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ENAMINE-ZINC03481394

 MMsINC code: MMs01466251
Type: Neutral
Formula: C25H26N2O5S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)NCCCc1ccccc1)=O
InChI:   InChI=1/C25H26N2O5S/c1-27(22-12-6-3-7-13-22)33(30,31)23-16-14-21(15-17-23)25(29)32-19-24(28)26-18-8-11-20-9-4-2-5-10-20/h2-7,9-10,12-17H,8,11,18-19H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.558 g/mol  logS: -5.70774  SlogP: 3.41747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308048  Sterimol/B1: 2.42739  Sterimol/B2: 2.85707  Sterimol/B3: 5.09658
  Sterimol/B4: 6.94418  Sterimol/L: 26.0508 
 
 Surface and Volume Properties
  Accessible surface: 789.815  Positive charged surface: 471.07  Negative charged surface: 318.745  Volume: 439.125
  Hydrophobic surface: 645.061  Hydrophilic surface: 144.754
 
 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.