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


PUBCHEM-ZINC06713433

 MMsINC code: MMs03847462
Type: Neutral
Formula: C13H17N4OS+
SMILES:   S1C(Cc2cc(C)c(cc2)C)C(=O)N=C1NC(=[NH2+])N
InChI:   InChI=1/C13H16N4OS/c1-7-3-4-9(5-8(7)2)6-10-11(18)16-13(19-10)17-12(14)15/h3-5,10H,6H2,1-2H3,(H4,14,15,16,17,18)/p+1/t10-/m0/s1

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)=-70.9416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.372 g/mol  logS: -4.72997  SlogP: -0.49269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699588  Sterimol/B1: 2.41454  Sterimol/B2: 3.70668  Sterimol/B3: 3.90599
  Sterimol/B4: 6.26938  Sterimol/L: 16.0725 
 
 Surface and Volume Properties
  Accessible surface: 521.796  Positive charged surface: 332.994  Negative charged surface: 188.802  Volume: 263.125
  Hydrophobic surface: 275.323  Hydrophilic surface: 246.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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.