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APOLLO-ZINC02559873

 MMsINC code: MMs00053737
Type: Neutral
Formula: C4H5N3S
SMILES:   S=C(N)c1nc[nH]c1
InChI:   InChI=1/C4H5N3S/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.171 g/mol  logS: -1.44753  SlogP: 0.0439  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.96615e-07  Sterimol/B1: 2.33269  Sterimol/B2: 2.33331  Sterimol/B3: 3.32493
  Sterimol/B4: 4.31504  Sterimol/L: 8.96755 
 
 Surface and Volume Properties
  Accessible surface: 289.457  Positive charged surface: 173.317  Negative charged surface: 116.14  Volume: 112.375
  Hydrophobic surface: 85.1419  Hydrophilic surface: 204.3151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00053738
APOLLO-ZINC02559873