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


ASINEX-ZINC00040164

 MMsINC code: MMs00062499
Type: Neutral
Formula: C10H14N4O2S
SMILES:   S(CC)c1nc2N(C)C(=O)NC(=O)c2n1CC
InChI:   InChI=1/C10H14N4O2S/c1-4-14-6-7(11-10(14)17-5-2)13(3)9(16)12-8(6)15/h4-5H2,1-3H3,(H,12,15,16)

Download   format file 
Drug Similarity  |  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)=-30.0806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.314 g/mol  logS: -3.07188  SlogP: 1.581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561382  Sterimol/B1: 2.06134  Sterimol/B2: 2.55402  Sterimol/B3: 3.41886
  Sterimol/B4: 8.55615  Sterimol/L: 12.7113 
 
 Surface and Volume Properties
  Accessible surface: 456.676  Positive charged surface: 324.469  Negative charged surface: 132.207  Volume: 228.75
  Hydrophobic surface: 252.024  Hydrophilic surface: 204.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.