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


IFLAB-ZINC04940817

 MMsINC code: MMs02068100
Type: Neutral
Formula: C16H16N4O4S
SMILES:   S1(=O)(=O)N(C(C(=O)Nc2nc(cc(n2)C)C)C)C(=O)c2c1cccc2
InChI:   InChI=1/C16H16N4O4S/c1-9-8-10(2)18-16(17-9)19-14(21)11(3)20-15(22)12-6-4-5-7-13(12)25(20,23)24/h4-8,11H,1-3H3,(H,17,18,19,21)/t11-/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)=32.3189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.394 g/mol  logS: -4.28149  SlogP: 1.26514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596227  Sterimol/B1: 2.02462  Sterimol/B2: 3.84293  Sterimol/B3: 4.1492
  Sterimol/B4: 8.07501  Sterimol/L: 17.2646 
 
 Surface and Volume Properties
  Accessible surface: 591.872  Positive charged surface: 329.152  Negative charged surface: 262.72  Volume: 309.25
  Hydrophobic surface: 426.732  Hydrophilic surface: 165.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.