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


ASINEX-ZINC00830906

 MMsINC code: MMs00185309
Type: Ionized
Formula: C19H17N2O3S-
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CCCC(=O)[O-])cc1)C
InChI:   InChI=1/C19H18N2O3S/c1-12-5-10-15-16(11-12)25-19(21-15)13-6-8-14(9-7-13)20-17(22)3-2-4-18(23)24/h5-11H,2-4H2,1H3,(H,20,22)(H,23,24)/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)=50.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -5.65356  SlogP: 3.13042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00430665  Sterimol/B1: 2.37932  Sterimol/B2: 2.52103  Sterimol/B3: 4.09814
  Sterimol/B4: 4.44425  Sterimol/L: 22.9507 
 
 Surface and Volume Properties
  Accessible surface: 630.792  Positive charged surface: 346.865  Negative charged surface: 283.928  Volume: 329.25
  Hydrophobic surface: 459.44  Hydrophilic surface: 171.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00185308
ASINEX-ZINC00830906