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


ENAMINE-ZINC03426123

 MMsINC code: MMs01434541
Type: Tautomer
Formula: C21H22N4O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC=1NC(=O)c2c(N=1)cccc2)\C=C\c1ccccc1
InChI:   InChI=1/C21H22N4O3S/c26-21-18-8-4-5-9-19(18)22-20(23-21)16-24-11-13-25(14-12-24)29(27,28)15-10-17-6-2-1-3-7-17/h1-10,15H,11-14,16H2,(H,22,23,26)/b15-10+

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)=98.2096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -4.16269  SlogP: 2.0783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14882  Sterimol/B1: 2.35575  Sterimol/B2: 3.9194  Sterimol/B3: 5.32145
  Sterimol/B4: 8.16353  Sterimol/L: 17.7311 
 
 Surface and Volume Properties
  Accessible surface: 663.75  Positive charged surface: 392.612  Negative charged surface: 271.139  Volume: 375.25
  Hydrophobic surface: 522.965  Hydrophilic surface: 140.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs01434540
ENAMINE-ZINC03426123