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


NCID-ZINC04830657

MMsINC code: MMs02410784

Type: Neutral
Formula: C22H29NO9S
SMILES:   S(C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)c1ccc(N(C)C)cc
1
InChI:   InChI=1/C22H29NO9S/c1-12(24)28-11-18-19(29-13(2)25)20(30-14(3)26)21(31-15(4)27)22(32-18)33-17-9-7-16(8-10-17)23(5)6/h7-10,18-22H,11H2,1-6H3/t18-,19-,20-,21-,22-/m0/s1

Download   format file 
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)=130.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.538 g/mol  logS: -4.16802  SlogP: 1.9278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157994  Sterimol/B1: 2.28118  Sterimol/B2: 4.99428  Sterimol/B3: 6.03932
  Sterimol/B4: 9.97662  Sterimol/L: 17.4375 
 
 Surface and Volume Properties
  Accessible surface: 738.522  Positive charged surface: 475.852  Negative charged surface: 262.67  Volume: 437.625
  Hydrophobic surface: 578.166  Hydrophilic surface: 160.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.