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


PUBCHEM-ZINC06562952

 MMsINC code: MMs03796945
Type: Ionized
Formula: C13H16NO3S-
SMILES:   s1c2c(CCCCCC2)c(C(=O)[O-])c1NC(=O)C
InChI:   InChI=1/C13H17NO3S/c1-8(15)14-12-11(13(16)17)9-6-4-2-3-5-7-10(9)18-12/h2-7H2,1H3,(H,14,15)(H,16,17)/p-1

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)=23.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.341 g/mol  logS: -3.90844  SlogP: 1.72894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701987  Sterimol/B1: 3.25713  Sterimol/B2: 3.40348  Sterimol/B3: 3.644
  Sterimol/B4: 5.56197  Sterimol/L: 13.8495 
 
 Surface and Volume Properties
  Accessible surface: 457.496  Positive charged surface: 295.649  Negative charged surface: 161.848  Volume: 243.5
  Hydrophobic surface: 338.711  Hydrophilic surface: 118.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03796944
PUBCHEM-ZINC06562952