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NCID-ZINC01584976

 MMsINC code: MMs02241494
Type: Neutral
Formula: C7H5N3OS
SMILES:   s1c2c(nc1N=NO)cccc2
InChI:   InChI=1/C7H5N3OS/c11-10-9-7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,8,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.203 g/mol  logS: -2.46112  SlogP: 2.7692  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.44237e-07  Sterimol/B1: 2.18442  Sterimol/B2: 2.18558  Sterimol/B3: 3.25215
  Sterimol/B4: 4.65115  Sterimol/L: 12.5613 
 
 Surface and Volume Properties
  Accessible surface: 354.695  Positive charged surface: 151.46  Negative charged surface: 203.235  Volume: 150
  Hydrophobic surface: 248.647  Hydrophilic surface: 106.048
 
 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.