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


CHEMBLOCK-ZINC02490714

 MMsINC code: MMs00532071
Type: Neutral
Formula: C12H20N2OS
SMILES:   s1cccc1C(=O)NCCCN(CC)CC
InChI:   InChI=1/C12H20N2OS/c1-3-14(4-2)9-6-8-13-12(15)11-7-5-10-16-11/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,13,15)

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)=18.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.371 g/mol  logS: -2.09176  SlogP: 2.2098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439652  Sterimol/B1: 2.12924  Sterimol/B2: 2.4624  Sterimol/B3: 4.29072
  Sterimol/B4: 6.43198  Sterimol/L: 15.7285 
 
 Surface and Volume Properties
  Accessible surface: 506.59  Positive charged surface: 323.796  Negative charged surface: 182.795  Volume: 247.875
  Hydrophobic surface: 412.975  Hydrophilic surface: 93.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00532072
CHEMBLOCK-ZINC02490714