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


PUBCHEM-ZINC02834070

 MMsINC code: MMs02933623
Type: Neutral
Formula: C14H13NO8S
SMILES:   S(=O)(=O)(CCC(N1C(=O)c2c(ccc(c2)C(O)=O)C1=O)C(O)=O)C
InChI:   InChI=1/C14H13NO8S/c1-24(22,23)5-4-10(14(20)21)15-11(16)8-3-2-7(13(18)19)6-9(8)12(15)17/h2-3,6,10H,4-5H2,1H3,(H,18,19)(H,20,21)/t10-/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)=42.3251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.323 g/mol  logS: -2.21291  SlogP: -0.1313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120696  Sterimol/B1: 2.19847  Sterimol/B2: 4.18626  Sterimol/B3: 4.19941
  Sterimol/B4: 9.25934  Sterimol/L: 15.39 
 
 Surface and Volume Properties
  Accessible surface: 546.312  Positive charged surface: 268.375  Negative charged surface: 277.936  Volume: 281
  Hydrophobic surface: 239.274  Hydrophilic surface: 307.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs02933624
PUBCHEM-ZINC02834070