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APOLLO-ZINC00106274

 MMsINC code: MMs00042774
Type: Neutral
Formula: C8H7N3S
SMILES:   s1nnc(c1)-c1ccc(N)cc1
InChI:   InChI=1/C8H7N3S/c9-7-3-1-6(2-4-7)8-5-12-11-10-8/h1-5H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.231 g/mol  logS: -2.19521  SlogP: 1.7873  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.1297e-07  Sterimol/B1: 2.18253  Sterimol/B2: 2.18747  Sterimol/B3: 2.4432
  Sterimol/B4: 4.91095  Sterimol/L: 12.1794 
 
 Surface and Volume Properties
  Accessible surface: 347.022  Positive charged surface: 205.014  Negative charged surface: 142.008  Volume: 159.125
  Hydrophobic surface: 241.49  Hydrophilic surface: 105.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.