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


ENAMINE-ZINC04828509

 MMsINC code: MMs01554170
Type: Neutral
Formula: C15H12N4O5S
SMILES:   S(C(C(=O)Nc1ccccc1[N+](=O)[O-])C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C15H12N4O5S/c1-9(13(20)16-10-5-2-3-6-11(10)19(21)22)25-15-18-17-14(24-15)12-7-4-8-23-12/h2-9H,1H3,(H,16,20)/t9-/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)=89.7111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.35 g/mol  logS: -7.65637  SlogP: 3.3571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355473  Sterimol/B1: 2.16071  Sterimol/B2: 3.45268  Sterimol/B3: 5.14864
  Sterimol/B4: 5.78391  Sterimol/L: 19.673 
 
 Surface and Volume Properties
  Accessible surface: 583.032  Positive charged surface: 249.875  Negative charged surface: 333.157  Volume: 299.375
  Hydrophobic surface: 355.078  Hydrophilic surface: 227.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.