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IBS-ZINC02121940

 MMsINC code: MMs01790383
Type: Neutral
Formula: C26H25NO7S
SMILES:   S(=O)(=O)(NC(C(C)C)C(Oc1cc2OC(=O)c3cc(OC)ccc3-c2cc1)=O)c1ccc
(cc1)C
InChI:   InChI=1/C26H25NO7S/c1-15(2)24(27-35(30,31)19-9-5-16(3)6-10-19)26(29)33-18-8-12-21-20-11-7-17(32-4)13-22(20)25(28)34-23(21)14-18/h5-15,24,27H,1-4H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.552 g/mol  logS: -7.92509  SlogP: 4.11172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556735  Sterimol/B1: 2.39899  Sterimol/B2: 3.11894  Sterimol/B3: 4.94665
  Sterimol/B4: 10.9244  Sterimol/L: 19.3113 
 
 Surface and Volume Properties
  Accessible surface: 740.991  Positive charged surface: 425.033  Negative charged surface: 305.871  Volume: 443.625
  Hydrophobic surface: 547.306  Hydrophilic surface: 193.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.