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


IBS-ZINC02218487

 MMsINC code: MMs01806381
Type: Ionized
Formula: C19H15N2O3S-
SMILES:   S\1\C(=C/c2ccc(cc2)C)\C(=O)N(C)/C/1=N\c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C19H16N2O3S/c1-12-6-8-13(9-7-12)10-16-17(22)21(2)19(25-16)20-15-5-3-4-14(11-15)18(23)24/h3-11H,1-2H3,(H,23,24)/p-1/b16-10-,20-19-

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)=44.9855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -5.60707  SlogP: 2.59232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130544  Sterimol/B1: 4.19128  Sterimol/B2: 4.26153  Sterimol/B3: 4.75222
  Sterimol/B4: 8.56281  Sterimol/L: 13.9792 
 
 Surface and Volume Properties
  Accessible surface: 607.38  Positive charged surface: 345.766  Negative charged surface: 261.614  Volume: 325.375
  Hydrophobic surface: 450.143  Hydrophilic surface: 157.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01806380
IBS-ZINC02218487