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NCID-ZINC01585072

 MMsINC code: MMs02241562
Type: Neutral
Formula: C4H5N3OS
SMILES:   s1cc(nc1N=NO)C
InChI:   InChI=1/C4H5N3OS/c1-3-2-9-4(5-3)6-7-8/h2H,1H3,(H,5,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.17 g/mol  logS: -0.95903  SlogP: 1.92442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152341  Sterimol/B1: 2.18634  Sterimol/B2: 2.44599  Sterimol/B3: 2.51203
  Sterimol/B4: 4.44546  Sterimol/L: 11.3563 
 
 Surface and Volume Properties
  Accessible surface: 313.113  Positive charged surface: 140.595  Negative charged surface: 172.518  Volume: 118.25
  Hydrophobic surface: 216.197  Hydrophilic surface: 96.916
 
 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.