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


CHEMBLOCK-ZINC00266608

 MMsINC code: MMs00503556
Type: Neutral
Formula: C13H13NO4S
SMILES:   S(=O)(=O)(NC(C(O)=O)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C13H13NO4S/c1-9(13(15)16)14-19(17,18)12-7-6-10-4-2-3-5-11(10)8-12/h2-9,14H,1H3,(H,15,16)/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)=30.2188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.316 g/mol  logS: -3.42379  SlogP: 1.5912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117236  Sterimol/B1: 2.37495  Sterimol/B2: 3.33879  Sterimol/B3: 5.50209
  Sterimol/B4: 5.67425  Sterimol/L: 13.7026 
 
 Surface and Volume Properties
  Accessible surface: 463.751  Positive charged surface: 229.823  Negative charged surface: 226.815  Volume: 242.625
  Hydrophobic surface: 276.752  Hydrophilic surface: 186.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00503557
CHEMBLOCK-ZINC00266608