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ENAMINE-ZINC02660873

 MMsINC code: MMs01282077
Type: Neutral
Formula: C21H24N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)\C=C\C(=O)Nc1cc(OC)ccc1OC
InChI:   InChI=1/C21H24N2O6S/c1-27-17-6-9-20(28-2)19(15-17)22-21(24)10-5-16-3-7-18(8-4-16)30(25,26)23-11-13-29-14-12-23/h3-10,15H,11-14H2,1-2H3,(H,22,24)/b10-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.497 g/mol  logS: -4.16649  SlogP: 2.3766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215499  Sterimol/B1: 2.53703  Sterimol/B2: 3.39932  Sterimol/B3: 4.49204
  Sterimol/B4: 8.70925  Sterimol/L: 21.0236 
 
 Surface and Volume Properties
  Accessible surface: 717.19  Positive charged surface: 497.758  Negative charged surface: 219.432  Volume: 390.625
  Hydrophobic surface: 590.741  Hydrophilic surface: 126.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.