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


CHEMBLOCK-ZINC04653920

 MMsINC code: MMs00568170
Type: Neutral
Formula: C15H13ClN2O4S
SMILES:   ClC(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C15H13ClN2O4S/c1-10-2-4-11(5-3-10)13(16)9-23-15-7-6-12(17(19)20)8-14(15)18(21)22/h2-8,13H,9H2,1H3/t13-/m1/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)=110.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.798 g/mol  logS: -6.99384  SlogP: 4.97912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402709  Sterimol/B1: 3.29628  Sterimol/B2: 3.78729  Sterimol/B3: 4.00988
  Sterimol/B4: 6.39457  Sterimol/L: 17.1734 
 
 Surface and Volume Properties
  Accessible surface: 559.786  Positive charged surface: 214.567  Negative charged surface: 345.219  Volume: 294.75
  Hydrophobic surface: 337.269  Hydrophilic surface: 222.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.