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


CHEMBRIDGE-ZINC02812029

 MMsINC code: MMs00717300
Type: Ionized
Formula: C19H15N2O4S2-
SMILES:   s1cccc1CC(=O)Nc1cc(ccc1NC(=O)Cc1sccc1)C(=O)[O-]
InChI:   InChI=1/C19H16N2O4S2/c22-17(10-13-3-1-7-26-13)20-15-6-5-12(19(24)25)9-16(15)21-18(23)11-14-4-2-8-27-14/h1-9H,10-11H2,(H,20,22)(H,21,23)(H,24,25)/p-1

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)=63.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -5.29099  SlogP: 2.53544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149726  Sterimol/B1: 3.41253  Sterimol/B2: 3.57114  Sterimol/B3: 5.28254
  Sterimol/B4: 9.34619  Sterimol/L: 16.3128 
 
 Surface and Volume Properties
  Accessible surface: 644.727  Positive charged surface: 287.087  Negative charged surface: 357.64  Volume: 351.5
  Hydrophobic surface: 493.135  Hydrophilic surface: 151.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00717299
CHEMBRIDGE-ZINC02812029