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


ENAMINE-ZINC05210509

 MMsINC code: MMs01597082
Type: Neutral
Formula: C17H21N3O2S
SMILES:   S(C(C(=O)NC1CCCC1)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C17H21N3O2S/c1-11-7-9-13(10-8-11)16-19-20-17(22-16)23-12(2)15(21)18-14-5-3-4-6-14/h7-10,12,14H,3-6H2,1-2H3,(H,18,21)/t12-/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)=57.4391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -6.90467  SlogP: 3.58442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324112  Sterimol/B1: 3.31576  Sterimol/B2: 3.35055  Sterimol/B3: 4.07982
  Sterimol/B4: 4.26783  Sterimol/L: 20.5876 
 
 Surface and Volume Properties
  Accessible surface: 612.579  Positive charged surface: 367.831  Negative charged surface: 244.748  Volume: 319
  Hydrophobic surface: 468.079  Hydrophilic surface: 144.5
 
 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.