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


CHEMSTAR-ZINC00183087

 MMsINC code: MMs01073455
Type: Neutral
Formula: C11H10N2O4S
SMILES:   S1CCC(NC(=O)c2ccccc2[N+](=O)[O-])C1=O
InChI:   InChI=1/C11H10N2O4S/c14-10(12-8-5-6-18-11(8)15)7-3-1-2-4-9(7)13(16)17/h1-4,8H,5-6H2,(H,12,14)/t8-/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)=66.6742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.277 g/mol  logS: -4.05104  SlogP: 1.3567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077889  Sterimol/B1: 2.52846  Sterimol/B2: 2.91698  Sterimol/B3: 4.1664
  Sterimol/B4: 6.77921  Sterimol/L: 13.2716 
 
 Surface and Volume Properties
  Accessible surface: 443.964  Positive charged surface: 210.751  Negative charged surface: 233.213  Volume: 220.75
  Hydrophobic surface: 260.458  Hydrophilic surface: 183.506
 
 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.