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


PUBCHEM-ZINC02907999

 MMsINC code: MMs02957570
Type: Ionized
Formula: C17H9NO6S2-2
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(=O)[O-])\C(=O)N(CC(=O)[O-])C1=
S
InChI:   InChI=1/C17H11NO6S2/c19-14(20)8-18-15(21)13(26-17(18)25)7-11-5-6-12(24-11)9-1-3-10(4-2-9)16(22)23/h1-7H,8H2,(H,19,20)(H,22,23)/p-2/b13-7-

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)=46.3776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.392 g/mol  logS: -6.87084  SlogP: 0.2612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129456  Sterimol/B1: 2.39457  Sterimol/B2: 3.89393  Sterimol/B3: 4.84
  Sterimol/B4: 6.45102  Sterimol/L: 18.9204 
 
 Surface and Volume Properties
  Accessible surface: 588.245  Positive charged surface: 218.081  Negative charged surface: 370.164  Volume: 316.5
  Hydrophobic surface: 283.172  Hydrophilic surface: 305.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:  
   
Parent related molecule:


MMs02957569
PUBCHEM-ZINC02907999