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


OAKWOOD-ZINC02583121

 MMsINC code: MMs02547124
Type: Neutral
Formula: C10H13NO4S
SMILES:   s1ccc(NC(OC(C)(C)C)=O)c1C(O)=O
InChI:   InChI=1/C10H13NO4S/c1-10(2,3)15-9(14)11-6-4-5-16-7(6)8(12)13/h4-5H,1-3H3,(H,11,14)(H,12,13)

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)=35.9687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.283 g/mol  logS: -2.42149  SlogP: 2.7933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728774  Sterimol/B1: 2.35997  Sterimol/B2: 4.33956  Sterimol/B3: 4.6815
  Sterimol/B4: 4.88428  Sterimol/L: 13.0709 
 
 Surface and Volume Properties
  Accessible surface: 439.443  Positive charged surface: 244.261  Negative charged surface: 195.182  Volume: 215.25
  Hydrophobic surface: 261.851  Hydrophilic surface: 177.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02547125
OAKWOOD-ZINC02583121