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


PUBCHEM-ZINC01097629

 MMsINC code: MMs02769418
Type: Neutral
Formula: C17H18N2O5S
SMILES:   S(c1cc(NC2OCC(O)C(O)C2)cc([N+](=O)[O-])c1)c1ccccc1
InChI:   InChI=1/C17H18N2O5S/c20-15-9-17(24-10-16(15)21)18-11-6-12(19(22)23)8-14(7-11)25-13-4-2-1-3-5-13/h1-8,15-18,20-21H,9-10H2/t15-,16-,17+/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)=90.4193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -4.78573  SlogP: 2.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981749  Sterimol/B1: 2.64842  Sterimol/B2: 2.85828  Sterimol/B3: 5.4049
  Sterimol/B4: 8.20551  Sterimol/L: 15.9968 
 
 Surface and Volume Properties
  Accessible surface: 590.965  Positive charged surface: 316.07  Negative charged surface: 274.895  Volume: 317
  Hydrophobic surface: 366.379  Hydrophilic surface: 224.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.