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


ENAMINE-ZINC06935545

 MMsINC code: MMs01713179
Type: Neutral
Formula: C17H16N4O3S2
SMILES:   s1c(ccc1[N+](=O)[O-])C(=O)Nc1scc(n1)-c1cc(n(CC=C)c1C)C
InChI:   InChI=1/C17H16N4O3S2/c1-4-7-20-10(2)8-12(11(20)3)13-9-25-17(18-13)19-16(22)14-5-6-15(26-14)21(23)24/h4-6,8-9H,1,7H2,2-3H3,(H,18,19,22)

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)=78.8132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.472 g/mol  logS: -5.58982  SlogP: 4.90284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163952  Sterimol/B1: 2.81732  Sterimol/B2: 3.58724  Sterimol/B3: 3.69408
  Sterimol/B4: 6.95221  Sterimol/L: 18.7464 
 
 Surface and Volume Properties
  Accessible surface: 634.744  Positive charged surface: 282.693  Negative charged surface: 346.486  Volume: 340.875
  Hydrophobic surface: 416.555  Hydrophilic surface: 218.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.