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


PUBCHEM-ZINC06635882

 MMsINC code: MMs03832202
Type: Ionized
Formula: C14H14NO3S3-
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(C(CCCC)C(=O)[O-])C1=S
InChI:   InChI=1/C14H15NO3S3/c1-2-3-6-10(13(17)18)15-12(16)11(21-14(15)19)8-9-5-4-7-20-9/h4-5,7-8,10H,2-3,6H2,1H3,(H,17,18)/p-1/b11-8-/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)=28.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.468 g/mol  logS: -5.86033  SlogP: 2.258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746027  Sterimol/B1: 2.03618  Sterimol/B2: 3.99866  Sterimol/B3: 4.7173
  Sterimol/B4: 8.70253  Sterimol/L: 14.7789 
 
 Surface and Volume Properties
  Accessible surface: 554.113  Positive charged surface: 235.199  Negative charged surface: 318.914  Volume: 296.375
  Hydrophobic surface: 341.782  Hydrophilic surface: 212.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs03832201
PUBCHEM-ZINC06635882