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


CHEMDIV-ZINC00205854

 MMsINC code: MMs00839579
Type: Ionized
Formula: C12H11N2O3S-
SMILES:   S1C(CC(=O)[O-])C(=O)N=C1Nc1ccc(cc1)C
InChI:   InChI=1/C12H12N2O3S/c1-7-2-4-8(5-3-7)13-12-14-11(17)9(18-12)6-10(15)16/h2-5,9H,6H2,1H3,(H,15,16)(H,13,14,17)/p-1/t9-/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)=12.1673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -3.87786  SlogP: 0.54492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261765  Sterimol/B1: 2.97521  Sterimol/B2: 3.25727  Sterimol/B3: 3.86566
  Sterimol/B4: 4.58576  Sterimol/L: 15.6636 
 
 Surface and Volume Properties
  Accessible surface: 475.743  Positive charged surface: 232.405  Negative charged surface: 243.339  Volume: 232.875
  Hydrophobic surface: 268.869  Hydrophilic surface: 206.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00839578
CHEMDIV-ZINC00205854