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PUBCHEM-ZINC01439407

 MMsINC code: MMs02805823
Type: Neutral
Formula: C8H10N2S
SMILES:   S(C)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C8H10N2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.248 g/mol  logS: -2.85916  SlogP: 1.69257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103531  Sterimol/B1: 2.37449  Sterimol/B2: 2.3759  Sterimol/B3: 3.07794
  Sterimol/B4: 4.76025  Sterimol/L: 12.0077 
 
 Surface and Volume Properties
  Accessible surface: 353.239  Positive charged surface: 186.676  Negative charged surface: 166.563  Volume: 163.75
  Hydrophobic surface: 195.18  Hydrophilic surface: 158.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02805824
PUBCHEM-ZINC01439407