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PUBCHEM-ZINC06519932

 MMsINC code: MMs03778514
Type: Neutral
Formula: C8H8N2OS
SMILES:   S1(=O)(=NC(=N)c2c1cccc2)C
InChI:   InChI=1/C8H8N2OS/c1-12(11)7-5-3-2-4-6(7)8(9)10-12/h2-5,9H,1H3/b9-8-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=18.4784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.231 g/mol  logS: -2.17671  SlogP: 1.58737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102897  Sterimol/B1: 2.47019  Sterimol/B2: 2.93279  Sterimol/B3: 4.43048
  Sterimol/B4: 6.05381  Sterimol/L: 10.4172 
 
 Surface and Volume Properties
  Accessible surface: 353.289  Positive charged surface: 181.383  Negative charged surface: 171.905  Volume: 158.125
  Hydrophobic surface: 236.834  Hydrophilic surface: 116.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Ions/Tautomers related molecules: no related molecules available.