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


APOLLO-ZINC00128947

 MMsINC code: MMs00043277
Type: Neutral
Formula: C10H12N2O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H12N2O4S/c13-12(14)9-3-5-10(6-4-9)17(15,16)11-7-1-2-8-11/h3-6H,1-2,7-8H2

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)=39.1339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.282 g/mol  logS: -2.64105  SlogP: 1.3793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1614  Sterimol/B1: 2.43379  Sterimol/B2: 3.56263  Sterimol/B3: 4.30349
  Sterimol/B4: 4.86321  Sterimol/L: 12.9501 
 
 Surface and Volume Properties
  Accessible surface: 435.739  Positive charged surface: 227.831  Negative charged surface: 207.908  Volume: 213.125
  Hydrophobic surface: 294.276  Hydrophilic surface: 141.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.