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


CHEMDIV-ZINC06745791

 MMsINC code: MMs01009017
Type: Neutral
Formula: C19H23N3O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(OC)cc(OC)c1)c1cccnc1
InChI:   InChI=1/C19H23N3O5S/c1-26-16-9-15(10-17(11-16)27-2)21-19(23)14-5-4-8-22(13-14)28(24,25)18-6-3-7-20-12-18/h3,6-7,9-12,14H,4-5,8,13H2,1-2H3,(H,21,23)/t14-/m1/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)=72.6024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.475 g/mol  logS: -2.44635  SlogP: 2.1382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882489  Sterimol/B1: 2.71751  Sterimol/B2: 2.99209  Sterimol/B3: 6.07798
  Sterimol/B4: 7.53818  Sterimol/L: 17.2194 
 
 Surface and Volume Properties
  Accessible surface: 649.055  Positive charged surface: 462.712  Negative charged surface: 186.343  Volume: 366
  Hydrophobic surface: 521.816  Hydrophilic surface: 127.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.