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


IBS-ZINC02092774

 MMsINC code: MMs01782723
Type: Neutral
Formula: C25H23NO7S
SMILES:   S(=O)(=O)(NCCC(Oc1ccc-2c(OC(=O)c3cc(OC)ccc-23)c1C)=O)c1ccc(c
c1)C
InChI:   InChI=1/C25H23NO7S/c1-15-4-7-18(8-5-15)34(29,30)26-13-12-23(27)32-22-11-10-20-19-9-6-17(31-3)14-21(19)25(28)33-24(20)16(22)2/h4-11,14,26H,12-13H2,1-3H3

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)=103.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.525 g/mol  logS: -7.23673  SlogP: 3.78564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556318  Sterimol/B1: 2.04502  Sterimol/B2: 4.10437  Sterimol/B3: 5.00993
  Sterimol/B4: 9.1341  Sterimol/L: 21.439 
 
 Surface and Volume Properties
  Accessible surface: 757.094  Positive charged surface: 435.545  Negative charged surface: 312.037  Volume: 428.875
  Hydrophobic surface: 581.398  Hydrophilic surface: 175.696
 
 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.