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


ASINEX-ZINC03900070

 MMsINC code: MMs00292941
Type: Ionized
Formula: C10H21N2O2S+
SMILES:   S1CC([NH3+])C(N)C1CCCCC(OC)=O
InChI:   InChI=1/C10H20N2O2S/c1-14-9(13)5-3-2-4-8-10(12)7(11)6-15-8/h7-8,10H,2-6,11-12H2,1H3/p+1/t7-,8-,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)=29.5865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.356 g/mol  logS: -0.98499  SlogP: -0.227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0390367  Sterimol/B1: 3.02628  Sterimol/B2: 3.13538  Sterimol/B3: 3.55249
  Sterimol/B4: 3.91667  Sterimol/L: 16.6267 
 
 Surface and Volume Properties
  Accessible surface: 483.521  Positive charged surface: 393.32  Negative charged surface: 90.2011  Volume: 231.5
  Hydrophobic surface: 300.101  Hydrophilic surface: 183.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00292940
ASINEX-ZINC03900070