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


NANOSIN-ZINC03153099

 MMsINC code: MMs02202849
Type: Neutral
Formula: C12H16N2O6S
SMILES:   S(=O)(=O)(NCC(OCCCC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H16N2O6S/c1-2-3-8-20-12(15)9-13-21(18,19)11-6-4-10(5-7-11)14(16)17/h4-7,13H,2-3,8-9H2,1H3

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)=35.4568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.334 g/mol  logS: -3.46546  SlogP: 1.2164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0492939  Sterimol/B1: 3.49223  Sterimol/B2: 3.83454  Sterimol/B3: 3.92312
  Sterimol/B4: 6.55928  Sterimol/L: 17.6892 
 
 Surface and Volume Properties
  Accessible surface: 553.323  Positive charged surface: 294.896  Negative charged surface: 258.427  Volume: 267.625
  Hydrophobic surface: 319.761  Hydrophilic surface: 233.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.