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


CHEMBLOCK-ZINC02930765

 MMsINC code: MMs00534540
Type: Neutral
Formula: C9H18N2O2S
SMILES:   S1CC(N)C(N)C1CCCCC(O)=O
InChI:   InChI=1/C9H18N2O2S/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13/h6-7,9H,1-5,10-11H2,(H,12,13)/t6-,7+,9-/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)=40.8483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.321 g/mol  logS: -0.59705  SlogP: 0.4014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559787  Sterimol/B1: 2.32544  Sterimol/B2: 2.99779  Sterimol/B3: 3.11834
  Sterimol/B4: 5.47035  Sterimol/L: 15.2452 
 
 Surface and Volume Properties
  Accessible surface: 441.769  Positive charged surface: 319.793  Negative charged surface: 121.976  Volume: 208.625
  Hydrophobic surface: 209.737  Hydrophilic surface: 232.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.