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


NCID-ZINC04974999

 MMsINC code: MMs02423064
Type: Neutral
Formula: C10H20NO2S+
SMILES:   S(=O)(=O)(CC[N+]=1C(CCCC=1C)C)C
InChI:   InChI=1/C10H20NO2S/c1-9-5-4-6-10(2)11(9)7-8-14(3,12)13/h9H,4-8H2,1-3H3/q+1/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)=47.2575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.341 g/mol  logS: -0.76632  SlogP: 1.0768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158541  Sterimol/B1: 2.43768  Sterimol/B2: 2.5061  Sterimol/B3: 4.53988
  Sterimol/B4: 6.93241  Sterimol/L: 12.5843 
 
 Surface and Volume Properties
  Accessible surface: 429.611  Positive charged surface: 283.057  Negative charged surface: 146.555  Volume: 215.25
  Hydrophobic surface: 343.989  Hydrophilic surface: 85.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.