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


CHEMDIV-ZINC06800309

 MMsINC code: MMs01028822
Type: Neutral
Formula: C18H23N3O4S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)N1CCCCC1C)c1ccc(OC)cc1
InChI:   InChI=1/C18H23N3O4S/c1-13-6-4-5-11-21(13)18(22)17-12-16(19-26(23,24)20(17)2)14-7-9-15(25-3)10-8-14/h7-10,12-13H,4-6,11H2,1-3H3/t13-/m1/s1

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)=124.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -3.69905  SlogP: 1.9594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101684  Sterimol/B1: 2.36219  Sterimol/B2: 4.51636  Sterimol/B3: 5.83822
  Sterimol/B4: 7.2474  Sterimol/L: 15.5788 
 
 Surface and Volume Properties
  Accessible surface: 606.383  Positive charged surface: 411.381  Negative charged surface: 195.002  Volume: 338.875
  Hydrophobic surface: 478.918  Hydrophilic surface: 127.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.