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


ENAMINE-ZINC03578646

 MMsINC code: MMs01516558
Type: Neutral
Formula: C19H22N4O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)N\N=C\c1ccncc1)c1ccc(cc1)C
InChI:   InChI=1/C19H22N4O3S/c1-15-4-6-18(7-5-15)27(25,26)23-12-2-3-17(14-23)19(24)22-21-13-16-8-10-20-11-9-16/h4-11,13,17H,2-3,12,14H2,1H3,(H,22,24)/b21-13+/t17-/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)=67.6913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -3.00279  SlogP: 1.94102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087954  Sterimol/B1: 2.17005  Sterimol/B2: 3.7773  Sterimol/B3: 5.00173
  Sterimol/B4: 9.19275  Sterimol/L: 17.6822 
 
 Surface and Volume Properties
  Accessible surface: 652.862  Positive charged surface: 424.096  Negative charged surface: 228.766  Volume: 355.625
  Hydrophobic surface: 507.761  Hydrophilic surface: 145.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:  
   

Ions/Tautomers related molecules: no related molecules available.