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


IBS-ZINC02197499

 MMsINC code: MMs01799334
Type: Neutral
Formula: C12H13N3O4S
SMILES:   S1CCNC(=O)C1CC(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H13N3O4S/c16-11(7-10-12(17)13-4-5-20-10)14-8-2-1-3-9(6-8)15(18)19/h1-3,6,10H,4-5,7H2,(H,13,17)(H,14,16)/t10-/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)=79.6079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.319 g/mol  logS: -3.57241  SlogP: 1.155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200978  Sterimol/B1: 2.56453  Sterimol/B2: 2.73311  Sterimol/B3: 3.14053
  Sterimol/B4: 6.14619  Sterimol/L: 16.6256 
 
 Surface and Volume Properties
  Accessible surface: 496.609  Positive charged surface: 281.496  Negative charged surface: 215.113  Volume: 247.75
  Hydrophobic surface: 286.255  Hydrophilic surface: 210.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.