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IBS-ZINC02095837

 MMsINC code: MMs01783522
Type: Neutral
Formula: C29H26N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1cc2OC(=O)C=C(c2cc1)CC)
=O)c1ccc(cc1)C
InChI:   InChI=1/C29H26N2O6S/c1-3-19-15-28(32)37-27-16-21(10-13-24(19)27)36-29(33)26(14-20-17-30-25-7-5-4-6-23(20)25)31-38(34,35)22-11-8-18(2)9-12-22/h4-13,15-17,26,30-31H,3,14H2,1-2H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.601 g/mol  logS: -8.18829  SlogP: 4.68389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171517  Sterimol/B1: 4.41461  Sterimol/B2: 6.17772  Sterimol/B3: 6.3761
  Sterimol/B4: 6.97398  Sterimol/L: 16.6274 
 
 Surface and Volume Properties
  Accessible surface: 793.777  Positive charged surface: 427.196  Negative charged surface: 363.116  Volume: 479.75
  Hydrophobic surface: 578.645  Hydrophilic surface: 215.132
 
 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.