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ENAMINE-ZINC02653364

 MMsINC code: MMs01276943
Type: Neutral
Formula: C26H23NO6S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(OCC1=CC(Oc2c1c1c(cc2)cccc1)=O
)=O
InChI:   InChI=1/C26H23NO6S/c28-24-16-20(25-22-7-3-2-6-18(22)10-13-23(25)33-24)17-32-26(29)19-8-11-21(12-9-19)34(30,31)27-14-4-1-5-15-27/h2-3,6-13,16H,1,4-5,14-15,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.537 g/mol  logS: -7.50225  SlogP: 4.1738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298669  Sterimol/B1: 2.47511  Sterimol/B2: 3.37821  Sterimol/B3: 4.77544
  Sterimol/B4: 8.57761  Sterimol/L: 21.2349 
 
 Surface and Volume Properties
  Accessible surface: 729.247  Positive charged surface: 401.452  Negative charged surface: 318.951  Volume: 425.25
  Hydrophobic surface: 573.296  Hydrophilic surface: 155.951
 
 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.