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


PUBCHEM-ZINC02532438

 MMsINC code: MMs02895906
Type: Neutral
Formula: C9H14N4O2S
SMILES:   S=C(NC1=CN(C)C(=O)N(C)C1=O)N(C)C
InChI:   InChI=1/C9H14N4O2S/c1-11(2)8(16)10-6-5-12(3)9(15)13(4)7(6)14/h5H,1-4H3,(H,10,16)

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)=62.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.303 g/mol  logS: -1.628  SlogP: -0.2123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715067  Sterimol/B1: 2.38655  Sterimol/B2: 3.30866  Sterimol/B3: 3.48433
  Sterimol/B4: 7.00268  Sterimol/L: 12.5351 
 
 Surface and Volume Properties
  Accessible surface: 439.636  Positive charged surface: 344.224  Negative charged surface: 95.4119  Volume: 218.875
  Hydrophobic surface: 325.204  Hydrophilic surface: 114.432
 
 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.