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


ALFAAESAR-ZINC04806367

 MMsINC code: MMs00025061
Type: Neutral
Formula: C9H13NO4S
SMILES:   S(O)(=O)(=O)CC(O)CNc1ccccc1
InChI:   InChI=1/C9H13NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,12,13,14)/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)=30.7703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.272 g/mol  logS: -0.99935  SlogP: -0.2185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377947  Sterimol/B1: 3.20596  Sterimol/B2: 3.25027  Sterimol/B3: 3.47549
  Sterimol/B4: 4.28148  Sterimol/L: 14.8963 
 
 Surface and Volume Properties
  Accessible surface: 431.969  Positive charged surface: 232.574  Negative charged surface: 199.395  Volume: 200.5
  Hydrophobic surface: 261.33  Hydrophilic surface: 170.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00025062
ALFAAESAR-ZINC04806367