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


CHEMBLOCK-ZINC04558059

 MMsINC code: MMs00556759
Type: Neutral
Formula: C16H22N2O4S
SMILES:   S(=O)(=O)(N1CC2(CC(CC1C2)(C)C)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H22N2O4S/c1-15(2)8-13-9-16(3,10-15)11-17(13)23(21,22)14-6-4-5-12(7-14)18(19)20/h4-7,13H,8-11H2,1-3H3/t13-,16-/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)=79.6817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.428 g/mol  logS: -4.50197  SlogP: 3.1841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168271  Sterimol/B1: 2.82063  Sterimol/B2: 3.26955  Sterimol/B3: 5.61079
  Sterimol/B4: 5.8537  Sterimol/L: 14.7758 
 
 Surface and Volume Properties
  Accessible surface: 526.832  Positive charged surface: 287.349  Negative charged surface: 239.483  Volume: 306.75
  Hydrophobic surface: 351.465  Hydrophilic surface: 175.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.