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


NCID-ZINC00174781

 MMsINC code: MMs02213645
Type: Neutral
Formula: C10H13NO5S
SMILES:   S(=O)(=O)(NC(C(O)=O)CO)Cc1ccccc1
InChI:   InChI=1/C10H13NO5S/c12-6-9(10(13)14)11-17(15,16)7-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2,(H,13,14)/t9-/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)=32.9688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.282 g/mol  logS: -0.9602  SlogP: -0.1821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10135  Sterimol/B1: 3.56745  Sterimol/B2: 3.57556  Sterimol/B3: 3.89797
  Sterimol/B4: 4.41425  Sterimol/L: 14.2075 
 
 Surface and Volume Properties
  Accessible surface: 450.757  Positive charged surface: 258.853  Negative charged surface: 191.905  Volume: 218.5
  Hydrophobic surface: 255.949  Hydrophilic surface: 194.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02213646
NCID-ZINC00174781