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


PUBCHEM-ZINC06221906

 MMsINC code: MMs03618057
Type: Ionized
Formula: C14H9N2O4S3-
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(S(=O)([O-])=[NH])cc2)\C(=O)NC1=S
InChI:   InChI=1/C14H10N2O4S3/c15-23(18,19)10-4-1-8(2-5-10)11-6-3-9(20-11)7-12-13(17)16-14(21)22-12/h1-7H,(H3,15,16,17,18,19,21)/p-1/b12-7+

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)=27.2993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.434 g/mol  logS: -6.74169  SlogP: 2.407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242721  Sterimol/B1: 3.05359  Sterimol/B2: 3.35172  Sterimol/B3: 5.09036
  Sterimol/B4: 5.83061  Sterimol/L: 16.9609 
 
 Surface and Volume Properties
  Accessible surface: 558.591  Positive charged surface: 206.739  Negative charged surface: 351.853  Volume: 289.625
  Hydrophobic surface: 264.173  Hydrophilic surface: 294.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs03618056
PUBCHEM-ZINC06221906