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


PUBCHEM-ZINC06173245

 MMsINC code: MMs03579883
Type: Neutral
Formula: C22H32N2O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(C(OCC(=O)NC(C)C2C3CC(C2)CC3)=O)c(O)cc
1
InChI:   InChI=1/C22H32N2O6S/c1-4-24(5-2)31(28,29)17-8-9-20(25)19(12-17)22(27)30-13-21(26)23-14(3)18-11-15-6-7-16(18)10-15/h8-9,12,14-16,18,25H,4-7,10-11,13H2,1-3H3,(H,23,26)/t14-,15-,16+,18+/m1/s1

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)=97.8374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.572 g/mol  logS: -5.05997  SlogP: 2.5204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587783  Sterimol/B1: 2.7828  Sterimol/B2: 3.56918  Sterimol/B3: 5.64185
  Sterimol/B4: 8.42685  Sterimol/L: 19.0488 
 
 Surface and Volume Properties
  Accessible surface: 736.729  Positive charged surface: 495.845  Negative charged surface: 240.884  Volume: 422.375
  Hydrophobic surface: 516.461  Hydrophilic surface: 220.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.