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IBS-ZINC01591852

 MMsINC code: MMs01771500
Type: Neutral
Formula: C3H5N3S
SMILES:   s1cc(nc1N)N
InChI:   InChI=1/C3H5N3S/c4-2-1-7-3(5)6-2/h1H,4H2,(H2,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.3816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.16 g/mol  logS: -0.60927  SlogP: 0.3075  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.69764e-07  Sterimol/B1: 2.18488  Sterimol/B2: 2.18512  Sterimol/B3: 2.67194
  Sterimol/B4: 4.33133  Sterimol/L: 8.93326 
 
 Surface and Volume Properties
  Accessible surface: 265.932  Positive charged surface: 158.838  Negative charged surface: 107.094  Volume: 97.5
  Hydrophobic surface: 90.0485  Hydrophilic surface: 175.8835
 
 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.