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


NCID-ZINC02036655

 MMsINC code: MMs02378930
Type: Ionized
Formula: C8H12NO3S-
SMILES:   S1CC(=O)NC1CCCCC(=O)[O-]
InChI:   InChI=1/C8H13NO3S/c10-6-5-13-7(9-6)3-1-2-4-8(11)12/h7H,1-5H2,(H,9,10)(H,11,12)/p-1/t7-/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)=2.20075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -1.52808  SlogP: -0.5142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911221  Sterimol/B1: 2.13555  Sterimol/B2: 3.12239  Sterimol/B3: 3.50822
  Sterimol/B4: 4.57606  Sterimol/L: 13.0514 
 
 Surface and Volume Properties
  Accessible surface: 404.867  Positive charged surface: 237.345  Negative charged surface: 167.523  Volume: 180
  Hydrophobic surface: 184.73  Hydrophilic surface: 220.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:  
   
Parent related molecule:


MMs02378929
NCID-ZINC02036655