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IFLAB-ZINC01462921

 MMsINC code: MMs01984591
Type: Neutral
Formula: C6H5N3OS
SMILES:   s1cc(nc1C)/C(=N\O)/C#N
InChI:   InChI=1/C6H5N3OS/c1-4-8-6(3-11-4)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)=47.7008 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: 0.0139548  Sterimol/B1: 2.1926  Sterimol/B2: 2.51206  Sterimol/B3: 4.39849
  Sterimol/B4: 4.51033  Sterimol/L: 11.5123 
 
 Surface and Volume Properties
  Accessible surface: 346.009  Positive charged surface: 164.365  Negative charged surface: 181.644  Volume: 144.375
  Hydrophobic surface: 186.407  Hydrophilic surface: 159.602
 
 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.