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


CHEMDIV-ZINC06917034

 MMsINC code: MMs01061608
Type: Neutral
Formula: C19H25N3O3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C)c1c(C(=O)N2CCCC2)c([nH]c1C)C
InChI:   InChI=1/C19H25N3O3S/c1-14-17(19(23)22-11-7-8-12-22)18(15(2)20-14)26(24,25)21(3)13-16-9-5-4-6-10-16/h4-6,9-10,20H,7-8,11-13H2,1-3H3

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)=59.0756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -2.72886  SlogP: 2.95464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140167  Sterimol/B1: 2.92064  Sterimol/B2: 3.10184  Sterimol/B3: 5.13672
  Sterimol/B4: 7.80291  Sterimol/L: 15.4779 
 
 Surface and Volume Properties
  Accessible surface: 607.847  Positive charged surface: 406.416  Negative charged surface: 201.431  Volume: 359.375
  Hydrophobic surface: 524.896  Hydrophilic surface: 82.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.