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


CHEMBRIDGE-ZINC04477521

 MMsINC code: MMs00770010
Type: Neutral
Formula: C9H10N2O5S
SMILES:   S1(OC(C(N)CO1)c1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C9H10N2O5S/c10-8-5-15-17(14)16-9(8)6-1-3-7(4-2-6)11(12)13/h1-4,8-9H,5,10H2/t8-,9-,17+/m0/s1

Download   format file 
Drug Similarity  |  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)=83.3657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.254 g/mol  logS: -2.75864  SlogP: 0.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133932  Sterimol/B1: 2.47934  Sterimol/B2: 3.72746  Sterimol/B3: 3.97016
  Sterimol/B4: 5.02759  Sterimol/L: 12.617 
 
 Surface and Volume Properties
  Accessible surface: 413.965  Positive charged surface: 214.643  Negative charged surface: 199.321  Volume: 199.75
  Hydrophobic surface: 201.075  Hydrophilic surface: 212.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00770011
CHEMBRIDGE-ZINC04477521