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PUBCHEM-ZINC01437938

 MMsINC code: MMs02805668
Type: Neutral
Formula: C14H14N4S
SMILES:   S(c1cc(C(N)=N)c(cc1)C(N)=N)c1ccccc1
InChI:   InChI=1/C14H14N4S/c15-13(16)11-7-6-10(8-12(11)14(17)18)19-9-4-2-1-3-5-9/h1-8H,(H3,15,16)(H3,17,18)

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Potential Energy
Epot(MMFF94)=46.1785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.36 g/mol  logS: -5.1359  SlogP: 2.40594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150886  Sterimol/B1: 2.683  Sterimol/B2: 4.36211  Sterimol/B3: 4.52497
  Sterimol/B4: 5.73907  Sterimol/L: 14.4787 
 
 Surface and Volume Properties
  Accessible surface: 494.92  Positive charged surface: 285.993  Negative charged surface: 208.927  Volume: 255.875
  Hydrophobic surface: 257.441  Hydrophilic surface: 237.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules


MMs02805669
PUBCHEM-ZINC01437938