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


NCID-ZINC01594000

 MMsINC code: MMs02248364
Type: Neutral
Formula: C12H15NO5S
SMILES:   S(=O)(=O)(N1CC(O)CC1C(O)=O)Cc1ccccc1
InChI:   InChI=1/C12H15NO5S/c14-10-6-11(12(15)16)13(7-10)19(17,18)8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,15,16)/t10-,11+/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)=52.6982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.32 g/mol  logS: -1.38639  SlogP: 0.3026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873023  Sterimol/B1: 3.4215  Sterimol/B2: 3.73061  Sterimol/B3: 4.38273
  Sterimol/B4: 5.01631  Sterimol/L: 13.6702 
 
 Surface and Volume Properties
  Accessible surface: 478.217  Positive charged surface: 284.392  Negative charged surface: 193.825  Volume: 244
  Hydrophobic surface: 308.933  Hydrophilic surface: 169.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02248365
NCID-ZINC01594000