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


ASINEX-ZINC00138427

 MMsINC code: MMs00081323
Type: Neutral
Formula: C16H16N4O3S
SMILES:   s1c(nnc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)C)C(C)C
InChI:   InChI=1/C16H16N4O3S/c1-8(2)13-18-19-16(24-13)17-12(21)9(3)20-14(22)10-6-4-5-7-11(10)15(20)23/h4-9H,1-3H3,(H,17,19,21)/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)=57.0079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.395 g/mol  logS: -4.59241  SlogP: 2.2847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637577  Sterimol/B1: 2.55399  Sterimol/B2: 3.30372  Sterimol/B3: 4.94102
  Sterimol/B4: 6.14461  Sterimol/L: 17.5234 
 
 Surface and Volume Properties
  Accessible surface: 585.548  Positive charged surface: 316.992  Negative charged surface: 268.556  Volume: 306.625
  Hydrophobic surface: 387.591  Hydrophilic surface: 197.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.