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


NCID-ZINC01575711

 MMsINC code: MMs02234441
Type: Neutral
Formula: C10H11N3O6S
SMILES:   S(CCC(N)C(O)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H11N3O6S/c11-7(10(14)15)3-4-20-9-2-1-6(12(16)17)5-8(9)13(18)19/h1-2,5,7H,3-4,11H2,(H,14,15)/t7-/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)=89.2781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.279 g/mol  logS: -3.87571  SlogP: 1.3971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346833  Sterimol/B1: 2.942  Sterimol/B2: 3.00883  Sterimol/B3: 3.39351
  Sterimol/B4: 6.66319  Sterimol/L: 15.8208 
 
 Surface and Volume Properties
  Accessible surface: 487.717  Positive charged surface: 217.124  Negative charged surface: 270.592  Volume: 236.5
  Hydrophobic surface: 164.707  Hydrophilic surface: 323.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.