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


CHEMBRIDGE-ZINC02464451

 MMsINC code: MMs00709623
Type: Neutral
Formula: C21H19NO3S2
SMILES:   s1c(ccc1SC(CC(=O)c1ccccc1)c1cc([N+](=O)[O-])ccc1)CC
InChI:   InChI=1/C21H19NO3S2/c1-2-18-11-12-21(26-18)27-20(14-19(23)15-7-4-3-5-8-15)16-9-6-10-17(13-16)22(24)25/h3-13,20H,2,14H2,1H3/t20-/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)=96.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -7.42575  SlogP: 6.42057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718736  Sterimol/B1: 4.03517  Sterimol/B2: 4.22134  Sterimol/B3: 4.34351
  Sterimol/B4: 6.99792  Sterimol/L: 18.2194 
 
 Surface and Volume Properties
  Accessible surface: 633.702  Positive charged surface: 323.413  Negative charged surface: 310.289  Volume: 363.875
  Hydrophobic surface: 491.657  Hydrophilic surface: 142.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.