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ENAMINE-ZINC03603360

 MMsINC code: MMs01521754
Type: Neutral
Formula: C24H27NO6S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1OC)\C=C\C(Oc1ccc(cc1)C(=O)CC)=O
InChI:   InChI=1/C24H27NO6S/c1-3-21(26)19-9-11-20(12-10-19)31-24(27)14-8-18-7-13-22(30-2)23(17-18)32(28,29)25-15-5-4-6-16-25/h7-14,17H,3-6,15-16H2,1-2H3/b14-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.547 g/mol  logS: -5.23689  SlogP: 4.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270562  Sterimol/B1: 3.58747  Sterimol/B2: 4.0234  Sterimol/B3: 4.34218
  Sterimol/B4: 7.09365  Sterimol/L: 23.5762 
 
 Surface and Volume Properties
  Accessible surface: 753.866  Positive charged surface: 474.086  Negative charged surface: 279.779  Volume: 425.5
  Hydrophobic surface: 609.533  Hydrophilic surface: 144.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.