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


NCID-ZINC01567906

 MMsINC code: MMs02228852
Type: Neutral
Formula: C12H15N3OS
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CNC
InChI:   InChI=1/C12H15N3OS/c1-13-6-9-14-11(16)10-7-4-2-3-5-8(7)17-12(10)15-9/h13H,2-6H2,1H3,(H,14,15,16)

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)=34.2488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.338 g/mol  logS: -3.01221  SlogP: 1.61964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256108  Sterimol/B1: 2.88372  Sterimol/B2: 3.02714  Sterimol/B3: 3.50304
  Sterimol/B4: 5.2948  Sterimol/L: 14.8124 
 
 Surface and Volume Properties
  Accessible surface: 459.09  Positive charged surface: 342.736  Negative charged surface: 116.353  Volume: 231.875
  Hydrophobic surface: 357.977  Hydrophilic surface: 101.113
 
 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.