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


ENAMINE-ZINC03331307

 MMsINC code: MMs01376872
Type: Ionized
Formula: C9H20NO2S+
SMILES:   S1(=O)(=O)CC([NH2+]C(CCC)C)CC1
InChI:   InChI=1/C9H19NO2S/c1-3-4-8(2)10-9-5-6-13(11,12)7-9/h8-10H,3-7H2,1-2H3/p+1/t8-,9-/m0/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)=13.1982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.33 g/mol  logS: -1.16628  SlogP: -0.0745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14493  Sterimol/B1: 2.53817  Sterimol/B2: 3.55192  Sterimol/B3: 3.81428
  Sterimol/B4: 6.43267  Sterimol/L: 12.3537 
 
 Surface and Volume Properties
  Accessible surface: 422.323  Positive charged surface: 283.918  Negative charged surface: 138.405  Volume: 206.75
  Hydrophobic surface: 288.346  Hydrophilic surface: 133.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01376871
ENAMINE-ZINC03331307