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


ENAMINE-ZINC03496582

 MMsINC code: MMs01474072
Type: Neutral
Formula: C17H18N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OCC(=O)Nc1c(cccc1C)C(C)C)=O
InChI:   InChI=1/C17H18N2O5S/c1-10(2)12-6-4-5-11(3)16(12)18-14(20)9-24-17(21)13-7-8-15(25-13)19(22)23/h4-8,10H,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)=100.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -6.02258  SlogP: 3.88362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995523  Sterimol/B1: 2.43501  Sterimol/B2: 3.28447  Sterimol/B3: 5.86184
  Sterimol/B4: 7.85807  Sterimol/L: 17.4076 
 
 Surface and Volume Properties
  Accessible surface: 614.5  Positive charged surface: 301.736  Negative charged surface: 312.764  Volume: 324.625
  Hydrophobic surface: 417.125  Hydrophilic surface: 197.375
 
 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.