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


AURORAFEINCHEMIE-ZINC04083082

 MMsINC code: MMs00467429
Type: Tautomer
Formula: C12H15N3OS2
SMILES:   S1C(/[N+](/[O-])=C\c2cccnc2)C(N(C)C1=S)(C)C
InChI:   InChI=1/C12H15N3OS2/c1-12(2)10(18-11(17)14(12)3)15(16)8-9-5-4-6-13-7-9/h4-8,10H,1-3H3/b15-8-/t10-/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)=108.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.404 g/mol  logS: -3.83122  SlogP: 2.079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112435  Sterimol/B1: 2.20838  Sterimol/B2: 2.45562  Sterimol/B3: 5.37626
  Sterimol/B4: 6.22684  Sterimol/L: 14.3374 
 
 Surface and Volume Properties
  Accessible surface: 473.277  Positive charged surface: 268.783  Negative charged surface: 204.495  Volume: 256.25
  Hydrophobic surface: 303.287  Hydrophilic surface: 169.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   
Parent related molecule:


MMs00467428
AURORAFEINCHEMIE-ZINC04083082