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


ENAMINE-ZINC05210230

 MMsINC code: MMs01596949
Type: Neutral
Formula: C20H19N3O3S
SMILES:   S(C(C(=O)Nc1cc(ccc1)C(=O)C)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C20H19N3O3S/c1-12-7-9-15(10-8-12)19-22-23-20(26-19)27-14(3)18(25)21-17-6-4-5-16(11-17)13(2)24/h4-11,14H,1-3H3,(H,21,25)/t14-/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)=94.8019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -8.08488  SlogP: 4.36692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114066  Sterimol/B1: 2.40071  Sterimol/B2: 3.93869  Sterimol/B3: 4.03646
  Sterimol/B4: 5.39249  Sterimol/L: 21.6489 
 
 Surface and Volume Properties
  Accessible surface: 672.409  Positive charged surface: 355.876  Negative charged surface: 316.534  Volume: 354.625
  Hydrophobic surface: 480.443  Hydrophilic surface: 191.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.