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


PUBCHEM-ZINC04691315

 MMsINC code: MMs03157841
Type: Neutral
Formula: C19H21N3O3S
SMILES:   S(=O)(=O)(NNC(=O)c1[nH]c2c(c1)cccc2)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H21N3O3S/c1-19(2,3)14-8-10-15(11-9-14)26(24,25)22-21-18(23)17-12-13-6-4-5-7-16(13)20-17/h4-12,20,22H,1-3H3,(H,21,23)

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)=104.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -6.02029  SlogP: 3.0887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045972  Sterimol/B1: 3.4832  Sterimol/B2: 3.94679  Sterimol/B3: 4.62286
  Sterimol/B4: 7.28332  Sterimol/L: 17.1997 
 
 Surface and Volume Properties
  Accessible surface: 629.203  Positive charged surface: 330.989  Negative charged surface: 293.204  Volume: 344.125
  Hydrophobic surface: 423.552  Hydrophilic surface: 205.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.