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


ENAMINE-ZINC03437976

 MMsINC code: MMs01442060
Type: Neutral
Formula: C17H17N3O3S2
SMILES:   s1c2c(nc1CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)cccc2
InChI:   InChI=1/C17H17N3O3S2/c1-20(2)25(22,23)13-9-7-12(8-10-13)17(21)18-11-16-19-14-5-3-4-6-15(14)24-16/h3-10H,11H2,1-2H3,(H,18,21)

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)=53.5227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.473 g/mol  logS: -3.7294  SlogP: 2.743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481257  Sterimol/B1: 2.00565  Sterimol/B2: 3.54801  Sterimol/B3: 4.3356
  Sterimol/B4: 7.7371  Sterimol/L: 18.6005 
 
 Surface and Volume Properties
  Accessible surface: 622.992  Positive charged surface: 361.094  Negative charged surface: 261.898  Volume: 328.875
  Hydrophobic surface: 495.439  Hydrophilic surface: 127.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.