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


NCID-ZINC01669749

 MMsINC code: MMs02305804
Type: Neutral
Formula: C12H11NO4S
SMILES:   S(O)(=O)(=O)c1cc2c(cc1)c(NC(=O)C)ccc2
InChI:   InChI=1/C12H11NO4S/c1-8(14)13-12-4-2-3-9-7-10(18(15,16)17)5-6-11(9)12/h2-7H,1H3,(H,13,14)(H,15,16,17)

Download   format file 
Drug Similarity  |  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)=51.4464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.289 g/mol  logS: -3.52228  SlogP: 1.4792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303731  Sterimol/B1: 2.42133  Sterimol/B2: 2.82485  Sterimol/B3: 2.85748
  Sterimol/B4: 6.86305  Sterimol/L: 13.9427 
 
 Surface and Volume Properties
  Accessible surface: 449.746  Positive charged surface: 210.629  Negative charged surface: 227.439  Volume: 223.875
  Hydrophobic surface: 288.302  Hydrophilic surface: 161.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02305805
NCID-ZINC01669749