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


PUBCHEM-ZINC06226089

 MMsINC code: MMs03621127
Type: Neutral
Formula: C14H11NO6S2
SMILES:   S1\C(=C\C=C\c2occc2)\C(=O)N(C(CC(O)=O)C(O)=O)C1=S
InChI:   InChI=1/C14H11NO6S2/c16-11(17)7-9(13(19)20)15-12(18)10(23-14(15)22)5-1-3-8-4-2-6-21-8/h1-6,9H,7H2,(H,16,17)(H,19,20)/b3-1+,10-5+/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)=53.7906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.375 g/mol  logS: -4.36894  SlogP: 1.9649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112863  Sterimol/B1: 3.26174  Sterimol/B2: 4.14169  Sterimol/B3: 5.18912
  Sterimol/B4: 6.28673  Sterimol/L: 15.4611 
 
 Surface and Volume Properties
  Accessible surface: 548.714  Positive charged surface: 232.722  Negative charged surface: 315.992  Volume: 285
  Hydrophobic surface: 264.866  Hydrophilic surface: 283.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03621128
PUBCHEM-ZINC06226089