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ACROSORGANICS-ZINC03860335

 MMsINC code: MMs00015362
Type: Neutral
Formula: C4H5N4S-
SMILES:   [S-]c1nc(nc(N)c1)N
InChI:   InChI=1/C4H6N4S/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-42.6015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.178 g/mol  logS: -2.10554  SlogP: -0.4532  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.4269e-08  Sterimol/B1: 2.34753  Sterimol/B2: 2.34847  Sterimol/B3: 4.51913
  Sterimol/B4: 4.86314  Sterimol/L: 8.9448 
 
 Surface and Volume Properties
  Accessible surface: 296.803  Positive charged surface: 160.404  Negative charged surface: 136.398  Volume: 119.25
  Hydrophobic surface: 30.8622  Hydrophilic surface: 265.9408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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.