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


ENAMINE-ZINC05434761

 MMsINC code: MMs01612408
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(C(C(=O)Nc1ccc(cc1)CC)C)c1oc(nn1)-c1ccccc1C
InChI:   InChI=1/C20H21N3O2S/c1-4-15-9-11-16(12-10-15)21-18(24)14(3)26-20-23-22-19(25-20)17-8-6-5-7-13(17)2/h5-12,14H,4H2,1-3H3,(H,21,24)/t14-/m0/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)=96.6569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -8.76175  SlogP: 4.72669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190428  Sterimol/B1: 2.12031  Sterimol/B2: 3.84164  Sterimol/B3: 4.7602
  Sterimol/B4: 5.14698  Sterimol/L: 22.3778 
 
 Surface and Volume Properties
  Accessible surface: 656.136  Positive charged surface: 373.971  Negative charged surface: 282.165  Volume: 352.625
  Hydrophobic surface: 497.741  Hydrophilic surface: 158.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.