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


AURORAFEINCHEMIE-ZINC01870266

 MMsINC code: MMs00449176
Type: Neutral
Formula: C13H13NO3S
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)/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)=74.9619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -3.21913  SlogP: 2.2151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149985  Sterimol/B1: 2.8591  Sterimol/B2: 2.92933  Sterimol/B3: 4.6783
  Sterimol/B4: 5.47331  Sterimol/L: 12.4452 
 
 Surface and Volume Properties
  Accessible surface: 443.57  Positive charged surface: 240.174  Negative charged surface: 203.395  Volume: 234.375
  Hydrophobic surface: 265.572  Hydrophilic surface: 177.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00449177
AURORAFEINCHEMIE-ZINC01870266