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


PUBCHEM-ZINC03870430

 MMsINC code: MMs03079591
Type: Ionized
Formula: C14H16N3O5S3-
SMILES:   s1c2S(=O)(=O)N(CC(NC)c2cc1S(=O)([O-])=[NH])c1cc(OC)ccc1
InChI:   InChI=1/C14H16N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H-,15,18,19)/q-1/t12-/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)=68.8558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.496 g/mol  logS: -3.58929  SlogP: 1.2932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795081  Sterimol/B1: 2.36734  Sterimol/B2: 3.79147  Sterimol/B3: 4.17011
  Sterimol/B4: 8.55705  Sterimol/L: 16.8868 
 
 Surface and Volume Properties
  Accessible surface: 590.149  Positive charged surface: 311.455  Negative charged surface: 278.695  Volume: 321.875
  Hydrophobic surface: 399.229  Hydrophilic surface: 190.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  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:


MMs03079590
PUBCHEM-ZINC03870430