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


CHEMBRIDGE-ZINC00096875

 MMsINC code: MMs00587661
Type: Neutral
Formula: C9H18N2S
SMILES:   S=C(NC1CCCCC1)N(C)C
InChI:   InChI=1/C9H18N2S/c1-11(2)9(12)10-8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,10,12)

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)=20.3897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.323 g/mol  logS: -2.42306  SlogP: 1.7552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963773  Sterimol/B1: 3.05681  Sterimol/B2: 3.31413  Sterimol/B3: 3.61096
  Sterimol/B4: 4.4561  Sterimol/L: 12.5164 
 
 Surface and Volume Properties
  Accessible surface: 401.213  Positive charged surface: 320.933  Negative charged surface: 80.2797  Volume: 197
  Hydrophobic surface: 344.129  Hydrophilic surface: 57.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.