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ENAMINE-ZINC03566486

 MMsINC code: MMs01511749
Type: Neutral
Formula: C26H21NO6S
SMILES:   S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(Oc1cc2OC(=O)C=C(c2cc1)
C)=O
InChI:   InChI=1/C26H21NO6S/c1-3-14-27(20-9-5-4-6-10-20)34(30,31)22-11-7-8-19(16-22)26(29)32-21-12-13-23-18(2)15-25(28)33-24(23)17-21/h3-13,15-17H,1,14H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.521 g/mol  logS: -7.44911  SlogP: 4.6094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637665  Sterimol/B1: 3.98161  Sterimol/B2: 5.65974  Sterimol/B3: 5.8154
  Sterimol/B4: 5.84322  Sterimol/L: 20.7706 
 
 Surface and Volume Properties
  Accessible surface: 746.758  Positive charged surface: 391.278  Negative charged surface: 355.481  Volume: 430.125
  Hydrophobic surface: 553.284  Hydrophilic surface: 193.474
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.