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


ENAMINE-ZINC03368310

 MMsINC code: MMs01400057
Type: Neutral
Formula: C16H16N4O4S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1nnc(n1N)-c1ccccc1OC
InChI:   InChI=1/C16H16N4O4S/c1-22-12-6-4-3-5-11(12)14-18-19-16(20(14)17)25-9-10-7-8-13(24-10)15(21)23-2/h3-8H,9,17H2,1-2H3

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)=89.2967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.394 g/mol  logS: -6.37661  SlogP: 2.6058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526475  Sterimol/B1: 2.48784  Sterimol/B2: 4.21147  Sterimol/B3: 5.10233
  Sterimol/B4: 7.46031  Sterimol/L: 19.6069 
 
 Surface and Volume Properties
  Accessible surface: 627.353  Positive charged surface: 414.06  Negative charged surface: 213.293  Volume: 318.625
  Hydrophobic surface: 444.996  Hydrophilic surface: 182.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.