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ENAMINE-ZINC03478329

 MMsINC code: MMs01464611
Type: Neutral
Formula: C26H26N2O5S
SMILES:   S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(OCC(=O)NC(C)c1ccccc1)=
O
InChI:   InChI=1/C26H26N2O5S/c1-3-17-28(23-14-8-5-9-15-23)34(31,32)24-16-10-13-22(18-24)26(30)33-19-25(29)27-20(2)21-11-6-4-7-12-21/h3-16,18,20H,1,17,19H2,2H3,(H,27,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.569 g/mol  logS: -6.26794  SlogP: 4.1976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494294  Sterimol/B1: 3.29948  Sterimol/B2: 3.57314  Sterimol/B3: 6.19083
  Sterimol/B4: 7.77515  Sterimol/L: 22.6286 
 
 Surface and Volume Properties
  Accessible surface: 801.691  Positive charged surface: 446.655  Negative charged surface: 355.036  Volume: 449.25
  Hydrophobic surface: 613.021  Hydrophilic surface: 188.67
 
 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.