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


ASINEX-ZINC00307635

 MMsINC code: MMs00115302
Type: Neutral
Formula: C11H18N2OS
SMILES:   S=C1NC(CC)C(=O)N1C1CCCCC1
InChI:   InChI=1/C11H18N2OS/c1-2-9-10(14)13(11(15)12-9)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H,12,15)/t9-/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)=33.9655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.344 g/mol  logS: -3.26957  SlogP: 1.8144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110992  Sterimol/B1: 3.46275  Sterimol/B2: 3.72313  Sterimol/B3: 4.31178
  Sterimol/B4: 4.37606  Sterimol/L: 13.4633 
 
 Surface and Volume Properties
  Accessible surface: 429.198  Positive charged surface: 283.26  Negative charged surface: 145.938  Volume: 220
  Hydrophobic surface: 295.01  Hydrophilic surface: 134.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.