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


PUBCHEM-ZINC04528297

 MMsINC code: MMs03128708
Type: Neutral
Formula: C14H22N4O2S
SMILES:   s1c(cnc1NC(=O)CN(CC=C)C(=O)NC(C)(C)C)C
InChI:   InChI=1/C14H22N4O2S/c1-6-7-18(13(20)17-14(3,4)5)9-11(19)16-12-15-8-10(2)21-12/h6,8H,1,7,9H2,2-5H3,(H,17,20)(H,15,16,19)

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)=35.4252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.422 g/mol  logS: -2.75739  SlogP: 2.38612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778305  Sterimol/B1: 3.12756  Sterimol/B2: 3.99166  Sterimol/B3: 4.20571
  Sterimol/B4: 6.34751  Sterimol/L: 16.369 
 
 Surface and Volume Properties
  Accessible surface: 577.038  Positive charged surface: 379.938  Negative charged surface: 197.1  Volume: 301.5
  Hydrophobic surface: 402.2  Hydrophilic surface: 174.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.