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


PUBCHEM-ZINC05010627

 MMsINC code: MMs03189029
Type: Neutral
Formula: C12H20N4OS
SMILES:   S1CN(Cc2cnc(nc2N)C)C(C)C1CCO
InChI:   InChI=1/C12H20N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,8,11,17H,3-4,6-7H2,1-2H3,(H2,13,14,15)/t8-,11+/m0/s1

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)=41.4752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.385 g/mol  logS: -1.35628  SlogP: 1.27942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626873  Sterimol/B1: 2.52667  Sterimol/B2: 3.32624  Sterimol/B3: 4.33904
  Sterimol/B4: 4.71675  Sterimol/L: 16.3327 
 
 Surface and Volume Properties
  Accessible surface: 491.368  Positive charged surface: 358.461  Negative charged surface: 132.907  Volume: 259.625
  Hydrophobic surface: 289.503  Hydrophilic surface: 201.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.