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


CHEMDIV-ZINC04563673

 MMsINC code: MMs00937538
Type: Neutral
Formula: C19H21N3O3S
SMILES:   s1c2N=C(N(CC(=O)Nc3cc(ccc3)C)C(=O)c2c(C)c1OCC)C
InChI:   InChI=1/C19H21N3O3S/c1-5-25-19-12(3)16-17(26-19)20-13(4)22(18(16)24)10-15(23)21-14-8-6-7-11(2)9-14/h6-9H,5,10H2,1-4H3,(H,21,23)

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)=73.6483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -5.3775  SlogP: 3.90804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560163  Sterimol/B1: 2.76697  Sterimol/B2: 3.55641  Sterimol/B3: 4.94497
  Sterimol/B4: 6.63705  Sterimol/L: 20.2183 
 
 Surface and Volume Properties
  Accessible surface: 647.475  Positive charged surface: 401.273  Negative charged surface: 246.202  Volume: 348.125
  Hydrophobic surface: 542.051  Hydrophilic surface: 105.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.