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


CHEMBRIDGE-ZINC01215512

 MMsINC code: MMs00689301
Type: Neutral
Formula: C17H18N2O5S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H18N2O5S/c1-4-24-17(21)15-10(2)11(3)25-16(15)18-14(20)9-12-5-7-13(8-6-12)19(22)23/h5-8H,4,9H2,1-3H3,(H,18,20)

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)=97.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -5.35438  SlogP: 3.63101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594545  Sterimol/B1: 2.38318  Sterimol/B2: 2.77017  Sterimol/B3: 4.71427
  Sterimol/B4: 9.95509  Sterimol/L: 16.7097 
 
 Surface and Volume Properties
  Accessible surface: 628.043  Positive charged surface: 336.434  Negative charged surface: 291.609  Volume: 322.625
  Hydrophobic surface: 463.292  Hydrophilic surface: 164.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.