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ENAMINE-ZINC04801779

 MMsINC code: MMs01551851
Type: Neutral
Formula: C6H5N3OS
SMILES:   s1cc(nc1/C(=N/O)/C#N)C
InChI:   InChI=1/C6H5N3OS/c1-4-3-11-6(8-4)5(2-7)9-10/h3,10H,1H3/b9-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.192 g/mol  logS: -0.89722  SlogP: 1.1534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163829  Sterimol/B1: 2.18571  Sterimol/B2: 2.51212  Sterimol/B3: 4.36984
  Sterimol/B4: 4.72758  Sterimol/L: 10.2718 
 
 Surface and Volume Properties
  Accessible surface: 346.022  Positive charged surface: 175.856  Negative charged surface: 170.166  Volume: 142.875
  Hydrophobic surface: 170.238  Hydrophilic surface: 175.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.