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


NIH-ZINC04355561

 MMsINC code: MMs02534575
Type: Neutral
Formula: C23H27N3O7S
SMILES:   S(=O)(=O)(NCC(=O)N(Cc1cc2OCOc2cc1)CC(=O)NCC1OCCC1)c1ccccc1
InChI:   InChI=1/C23H27N3O7S/c27-22(24-12-18-5-4-10-31-18)15-26(14-17-8-9-20-21(11-17)33-16-32-20)23(28)13-25-34(29,30)19-6-2-1-3-7-19/h1-3,6-9,11,18,25H,4-5,10,12-16H2,(H,24,27)/t18-/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)=90.7259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.549 g/mol  logS: -3.88003  SlogP: 1.284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727315  Sterimol/B1: 2.40364  Sterimol/B2: 3.25534  Sterimol/B3: 6.71117
  Sterimol/B4: 12.0868  Sterimol/L: 17.7621 
 
 Surface and Volume Properties
  Accessible surface: 784.404  Positive charged surface: 495.057  Negative charged surface: 289.347  Volume: 435.875
  Hydrophobic surface: 557.449  Hydrophilic surface: 226.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.