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


PUBCHEM-ZINC00994064

 MMsINC code: MMs02751907
Type: Neutral
Formula: C12H16N2OS
SMILES:   s1cc(nc1NC(=O)C1C2CC(C1)CC2)C
InChI:   InChI=1/C12H16N2OS/c1-7-6-16-12(13-7)14-11(15)10-5-8-2-3-9(10)4-8/h6,8-10H,2-5H2,1H3,(H,13,14,15)/t8-,9+,10+/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)=47.7731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.339 g/mol  logS: -3.63943  SlogP: 2.82622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628524  Sterimol/B1: 2.90288  Sterimol/B2: 3.48063  Sterimol/B3: 3.61129
  Sterimol/B4: 4.5924  Sterimol/L: 14.761 
 
 Surface and Volume Properties
  Accessible surface: 452.387  Positive charged surface: 298.661  Negative charged surface: 153.726  Volume: 226.5
  Hydrophobic surface: 392.071  Hydrophilic surface: 60.316
 
 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.