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ENAMINE-ZINC02654218

 MMsINC code: MMs01277600
Type: Neutral
Formula: C26H19NO7S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC1=CC(Oc2c1c1c(cc2)cccc1)=
O)=O
InChI:   InChI=1/C26H19NO7S/c28-24-14-19(25-22-6-2-1-4-17(22)9-12-23(25)34-24)16-33-26(29)18-7-10-21(11-8-18)35(30,31)27-15-20-5-3-13-32-20/h1-14,27H,15-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.504 g/mol  logS: -8.19199  SlogP: 4.3371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605388  Sterimol/B1: 2.65363  Sterimol/B2: 4.01876  Sterimol/B3: 5.94116
  Sterimol/B4: 8.17636  Sterimol/L: 21.9079 
 
 Surface and Volume Properties
  Accessible surface: 752.695  Positive charged surface: 348.096  Negative charged surface: 395.756  Volume: 424.75
  Hydrophobic surface: 549.924  Hydrophilic surface: 202.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.