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


CHEMDIV-ZINC06752735

 MMsINC code: MMs01015953
Type: Ionized
Formula: C15H15N2O3S-
SMILES:   S(CCC(=O)[O-])C=1NC(=O)C(Cc2ccccc2)=C(N=1)C
InChI:   InChI=1/C15H16N2O3S/c1-10-12(9-11-5-3-2-4-6-11)14(20)17-15(16-10)21-8-7-13(18)19/h2-6H,7-9H2,1H3,(H,18,19)(H,16,17,20)/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)=-2.97893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -3.99777  SlogP: 0.86207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837514  Sterimol/B1: 1.98893  Sterimol/B2: 2.80511  Sterimol/B3: 4.93171
  Sterimol/B4: 6.46787  Sterimol/L: 16.9361 
 
 Surface and Volume Properties
  Accessible surface: 537.865  Positive charged surface: 300.834  Negative charged surface: 237.031  Volume: 280.75
  Hydrophobic surface: 336.474  Hydrophilic surface: 201.391
 
 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:


MMs01015952
CHEMDIV-ZINC06752735