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


ENAMINE-ZINC05263945

 MMsINC code: MMs01604985
Type: Tautomer
Formula: C19H20N4O3S2
SMILES:   S(C(C(=O)Nc1ccc(S(=O)(=O)N)cc1)C)c1ncc(n1C)-c1ccccc1
InChI:   InChI=1/C19H20N4O3S2/c1-13(18(24)22-15-8-10-16(11-9-15)28(20,25)26)27-19-21-12-17(23(19)2)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,22,24)(H2,20,25,26)/t13-/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)=69.1762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -6.45168  SlogP: 3.213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264967  Sterimol/B1: 2.34909  Sterimol/B2: 2.43837  Sterimol/B3: 5.11819
  Sterimol/B4: 5.67985  Sterimol/L: 22.7402 
 
 Surface and Volume Properties
  Accessible surface: 677.997  Positive charged surface: 388.914  Negative charged surface: 289.084  Volume: 368.125
  Hydrophobic surface: 448.74  Hydrophilic surface: 229.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01604984
ENAMINE-ZINC05263945