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ENAMINE-ZINC02540606

 MMsINC code: MMs01251732
Type: Neutral
Formula: C7H8N2S
SMILES:   S=C(N)c1cc(N)ccc1
InChI:   InChI=1/C7H8N2S/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.221 g/mol  logS: -2.41127  SlogP: 0.903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246332  Sterimol/B1: 2.47225  Sterimol/B2: 2.55791  Sterimol/B3: 3.14438
  Sterimol/B4: 6.43262  Sterimol/L: 10.2969 
 
 Surface and Volume Properties
  Accessible surface: 331.936  Positive charged surface: 177.189  Negative charged surface: 154.746  Volume: 144.5
  Hydrophobic surface: 141.928  Hydrophilic surface: 190.008
 
 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.