logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC02092487

 MMsINC code: MMs01782643
Type: Neutral
Formula: C24H21NO7S
SMILES:   S(=O)(=O)(NCCC(Oc1cc2OC(=O)c3cc(OC)ccc3-c2cc1)=O)c1ccc(cc1)C
InChI:   InChI=1/C24H21NO7S/c1-15-3-7-18(8-4-15)33(28,29)25-12-11-23(26)31-17-6-10-20-19-9-5-16(30-2)13-21(19)24(27)32-22(20)14-17/h3-10,13-14,25H,11-12H2,1-2H3

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=98.4672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.498 g/mol  logS: -7.07626  SlogP: 3.47722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511141  Sterimol/B1: 2.03604  Sterimol/B2: 4.12836  Sterimol/B3: 4.59857
  Sterimol/B4: 9.18158  Sterimol/L: 21.3231 
 
 Surface and Volume Properties
  Accessible surface: 753.426  Positive charged surface: 420.303  Negative charged surface: 322.167  Volume: 411
  Hydrophobic surface: 567.736  Hydrophilic surface: 185.69
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.