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


AURORAFEINCHEMIE-ZINC01870267

 MMsINC code: MMs00449179
Type: Ionized
Formula: C13H12NO3S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)c1c2cccc1
InChI:   InChI=1/C13H13NO3S/c1-13(2)9(12(16)17)14-10(15)7-5-3-4-6-8(7)11(14)18-13/h3-6,9,11H,1-2H3,(H,16,17)/p-1/t9-,11-/m1/s1

Download   format file 
Drug Similarity  |  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)=71.9272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -3.47958  SlogP: 0.8804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115696  Sterimol/B1: 2.42371  Sterimol/B2: 3.73037  Sterimol/B3: 4.62197
  Sterimol/B4: 4.9357  Sterimol/L: 12.5064 
 
 Surface and Volume Properties
  Accessible surface: 433.519  Positive charged surface: 213.784  Negative charged surface: 219.735  Volume: 233.5
  Hydrophobic surface: 271.497  Hydrophilic surface: 162.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00449178
AURORAFEINCHEMIE-ZINC01870267