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CHEMBRIDGE-ZINC00285513

 MMsINC code: MMs00601360
Type: Tautomer
Formula: C12H16N4S2+2
SMILES:   S(Sc1[nH+]c2n(c1)CCC2)c1[nH+]c2n(c1)CCC2
InChI:   InChI=1/C12H14N4S2/c1-3-9-13-11(7-15(9)5-1)17-18-12-8-16-6-2-4-10(16)14-12/h7-8H,1-6H2/p+2

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Potential Energy
Epot(MMFF94)=46.8183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.42 g/mol  logS: -3.33906  SlogP: 2.14234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0469866  Sterimol/B1: 2.92247  Sterimol/B2: 3.08961  Sterimol/B3: 3.49767
  Sterimol/B4: 5.54975  Sterimol/L: 14.8781 
 
 Surface and Volume Properties
  Accessible surface: 520.615  Positive charged surface: 401.069  Negative charged surface: 119.546  Volume: 258.125
  Hydrophobic surface: 400.791  Hydrophilic surface: 119.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:  
   
Parent related molecule:


MMs00601359
CHEMBRIDGE-ZINC00285513