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IBS-ZINC02094539

 MMsINC code: MMs01783170
Type: Neutral
Formula: C27H22N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1cc2OC(=O)C=Cc2cc1)=O)c
1ccc(cc1)C
InChI:   InChI=1/C27H22N2O6S/c1-17-6-11-21(12-7-17)36(32,33)29-24(14-19-16-28-23-5-3-2-4-22(19)23)27(31)34-20-10-8-18-9-13-26(30)35-25(18)15-20/h2-13,15-16,24,28-29H,14H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.547 g/mol  logS: -7.34267  SlogP: 3.90369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099482  Sterimol/B1: 2.49991  Sterimol/B2: 4.17489  Sterimol/B3: 4.84184
  Sterimol/B4: 11.9851  Sterimol/L: 18.9973 
 
 Surface and Volume Properties
  Accessible surface: 745.238  Positive charged surface: 402.326  Negative charged surface: 340.127  Volume: 446.625
  Hydrophobic surface: 563.686  Hydrophilic surface: 181.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.