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PUBCHEM-ZINC04203785

 MMsINC code: MMs03099783
Type: Neutral
Formula: C7H8N2S
SMILES:   S(C(N)=N)c1ccccc1
InChI:   InChI=1/C7H8N2S/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H3,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.07799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.221 g/mol  logS: -2.94156  SlogP: 1.67217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104874  Sterimol/B1: 2.98073  Sterimol/B2: 3.6032  Sterimol/B3: 3.79469
  Sterimol/B4: 3.94874  Sterimol/L: 10.9177 
 
 Surface and Volume Properties
  Accessible surface: 337.365  Positive charged surface: 194.013  Negative charged surface: 143.351  Volume: 145.875
  Hydrophobic surface: 185.718  Hydrophilic surface: 151.647
 
 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: no related molecules available.