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


COMGENEX-ZINC04975227

 MMsINC code: MMs01171954
Type: Neutral
Formula: C12H20NO3S-
SMILES:   S1CC(N(C(=O)CCCC)C1CCC)C(=O)[O-]
InChI:   InChI=1/C12H21NO3S/c1-3-5-7-10(14)13-9(12(15)16)8-17-11(13)6-4-2/h9,11H,3-8H2,1-2H3,(H,15,16)/p-1/t9-,11+/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)=25.3623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.362 g/mol  logS: -3.21863  SlogP: 0.9967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106306  Sterimol/B1: 3.77926  Sterimol/B2: 4.29167  Sterimol/B3: 5.51303
  Sterimol/B4: 5.8325  Sterimol/L: 12.7607 
 
 Surface and Volume Properties
  Accessible surface: 498.762  Positive charged surface: 317.229  Negative charged surface: 181.533  Volume: 254
  Hydrophobic surface: 314.616  Hydrophilic surface: 184.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs01171955
COMGENEX-ZINC04975227