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


CHEMBRIDGE-ZINC04724118

 MMsINC code: MMs00779917
Type: Neutral
Formula: C14H18N2O4S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)CC(=O)NCC1OCCC1
InChI:   InChI=1/C14H18N2O4S/c17-14(15-8-13-2-1-7-20-13)10-21-9-11-3-5-12(6-4-11)16(18)19/h3-6,13H,1-2,7-10H2,(H,15,17)/t13-/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)=75.9474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -4.00814  SlogP: 2.3896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345213  Sterimol/B1: 2.44628  Sterimol/B2: 3.15212  Sterimol/B3: 3.927
  Sterimol/B4: 4.62  Sterimol/L: 20.0062 
 
 Surface and Volume Properties
  Accessible surface: 576.268  Positive charged surface: 354.585  Negative charged surface: 221.683  Volume: 283.5
  Hydrophobic surface: 401.812  Hydrophilic surface: 174.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.