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PUBCHEM-ZINC01674122

 MMsINC code: MMs02818514
Type: Neutral
Formula: C4H3N5S
SMILES:   s1nnc2c1ncnc2N
InChI:   InChI=1/C4H3N5S/c5-3-2-4(7-1-6-3)10-9-8-2/h1H,(H2,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.169 g/mol  logS: -1.59413  SlogP: 0.0635  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.34267e-07  Sterimol/B1: 2.18408  Sterimol/B2: 2.18592  Sterimol/B3: 2.48318
  Sterimol/B4: 5.5726  Sterimol/L: 9.20008 
 
 Surface and Volume Properties
  Accessible surface: 287.756  Positive charged surface: 199.481  Negative charged surface: 88.2748  Volume: 117.625
  Hydrophobic surface: 80.7479  Hydrophilic surface: 207.0081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.