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ENAMINE-ZINC02644667

 MMsINC code: MMs01271247
Type: Neutral
Formula: C26H27NO6S
SMILES:   S(=O)(=O)(NC(C(C)C)C(OCC(=O)c1ccc(cc1)-c1ccccc1)=O)c1ccc(OC)
cc1
InChI:   InChI=1/C26H27NO6S/c1-18(2)25(27-34(30,31)23-15-13-22(32-3)14-16-23)26(29)33-17-24(28)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-16,18,25,27H,17H2,1-3H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.569 g/mol  logS: -6.93779  SlogP: 4.0912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237059  Sterimol/B1: 3.61086  Sterimol/B2: 3.72359  Sterimol/B3: 5.00174
  Sterimol/B4: 6.77386  Sterimol/L: 23.953 
 
 Surface and Volume Properties
  Accessible surface: 770.44  Positive charged surface: 421.813  Negative charged surface: 337.535  Volume: 447.125
  Hydrophobic surface: 592.484  Hydrophilic surface: 177.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.