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ENAMINE-ZINC03303850

 MMsINC code: MMs01359990
Type: Neutral
Formula: C25H26N2O5S
SMILES:   S(=O)(=O)(N(CC(OCC(=O)NC(c1ccccc1)c1ccccc1)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C25H26N2O5S/c1-19-13-15-22(16-14-19)33(30,31)27(2)17-24(29)32-18-23(28)26-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,25H,17-18H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.558 g/mol  logS: -5.8889  SlogP: 3.16002  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155648  Sterimol/B1: 2.12634  Sterimol/B2: 4.80401  Sterimol/B3: 6.58794
  Sterimol/B4: 9.59986  Sterimol/L: 17.7463 
 
 Surface and Volume Properties
  Accessible surface: 768.177  Positive charged surface: 450.816  Negative charged surface: 317.361  Volume: 439.75
  Hydrophobic surface: 644.133  Hydrophilic surface: 124.044
 
 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.