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


ENAMINE-ZINC05575456

 MMsINC code: MMs01624218
Type: Neutral
Formula: C12H16N2OS
SMILES:   s1ccnc1NC(=O)CC1C2CC(C1)CC2
InChI:   InChI=1/C12H16N2OS/c15-11(14-12-13-3-4-16-12)7-10-6-8-1-2-9(10)5-8/h3-4,8-10H,1-2,5-7H2,(H,13,14,15)/t8-,9+,10-/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)=47.5039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.339 g/mol  logS: -4.15471  SlogP: 2.9079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737505  Sterimol/B1: 2.52336  Sterimol/B2: 3.34115  Sterimol/B3: 3.81338
  Sterimol/B4: 4.65649  Sterimol/L: 14.7145 
 
 Surface and Volume Properties
  Accessible surface: 451.455  Positive charged surface: 306.314  Negative charged surface: 145.141  Volume: 225.5
  Hydrophobic surface: 391.99  Hydrophilic surface: 59.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.