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PUBCHEM-ZINC01580758

 MMsINC code: MMs02815199
Type: Neutral
Formula: C5H5N5S
SMILES:   s1c2ncnc(N)c2nc1N
InChI:   InChI=1/C5H5N5S/c6-3-2-4(9-1-8-3)11-5(7)10-2/h1H,(H2,7,10)(H2,6,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.196 g/mol  logS: -2.09211  SlogP: 0.2507  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.24177e-07  Sterimol/B1: 2.18496  Sterimol/B2: 2.18504  Sterimol/B3: 2.76153
  Sterimol/B4: 5.37599  Sterimol/L: 10.2928 
 
 Surface and Volume Properties
  Accessible surface: 320.553  Positive charged surface: 211.424  Negative charged surface: 109.129  Volume: 133.5
  Hydrophobic surface: 69.648  Hydrophilic surface: 250.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.