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


NCID-ZINC04522862

MMsINC code: MMs02389492

Type: Neutral
Formula: C21H17NO12S
SMILES:   S(O)(=O)(=O)c1ccc(NCc2c(O)c(O)c(O)cc2C(Oc2cc(cc(O)c2O)C(O)=O
)=O)cc1
InChI:   InChI=1/C21H17NO12S/c23-14-5-9(20(28)29)6-16(18(14)26)34-21(30)12-7-15(24)19(27)17(25)13(12)8-22-10-1-3-11(4-2-10)35(31,32)33/h1-7,22-27H,8H2,(H,28,29)(H,31,32,33)

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)=132.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.428 g/mol  logS: -3.27302  SlogP: 1.6915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156785  Sterimol/B1: 3.29571  Sterimol/B2: 6.09351  Sterimol/B3: 7.61617
  Sterimol/B4: 8.19166  Sterimol/L: 15.6351 
 
 Surface and Volume Properties
  Accessible surface: 748.709  Positive charged surface: 415.29  Negative charged surface: 333.418  Volume: 398.875
  Hydrophobic surface: 279.739  Hydrophilic surface: 468.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 11  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0

  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02389493
NCID-ZINC04522862