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ENAMINE-ZINC03353224

 MMsINC code: MMs01390940
Type: Neutral
Formula: C25H27N3O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)cc1
InChI:   InChI=1/C25H27N3O5S/c1-28(2)34(31,32)21-14-10-19(11-15-21)24(29)27-23-7-5-4-6-22(23)25(30)26-17-16-18-8-12-20(33-3)13-9-18/h4-15H,16-17H2,1-3H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.573 g/mol  logS: -5.29431  SlogP: 3.17027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456417  Sterimol/B1: 2.33887  Sterimol/B2: 3.67498  Sterimol/B3: 4.28933
  Sterimol/B4: 13.0695  Sterimol/L: 19.0295 
 
 Surface and Volume Properties
  Accessible surface: 792.745  Positive charged surface: 517.513  Negative charged surface: 275.232  Volume: 448.625
  Hydrophobic surface: 663.581  Hydrophilic surface: 129.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.