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IBS-ZINC02096172

 MMsINC code: MMs01783615
Type: Neutral
Formula: C26H23NO7S
SMILES:   S(=O)(=O)(NCCC(Oc1cc2OC(=O)C=C(c2cc1)c1ccc(OC)cc1)=O)c1ccc(c
c1)C
InChI:   InChI=1/C26H23NO7S/c1-17-3-10-21(11-4-17)35(30,31)27-14-13-25(28)33-20-9-12-22-23(16-26(29)34-24(22)15-20)18-5-7-19(32-2)8-6-18/h3-12,15-16,27H,13-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=100.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.536 g/mol  logS: -6.93319  SlogP: 3.44561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103187  Sterimol/B1: 2.12835  Sterimol/B2: 4.52984  Sterimol/B3: 7.08952
  Sterimol/B4: 8.49183  Sterimol/L: 21.0999 
 
 Surface and Volume Properties
  Accessible surface: 787.85  Positive charged surface: 456.606  Negative charged surface: 331.244  Volume: 441.5
  Hydrophobic surface: 595.795  Hydrophilic surface: 192.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.