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NCID-ZINC01563337

 MMsINC code: MMs02225136
Type: Neutral
Formula: C5H6N2S
SMILES:   S(N)c1ncccc1
InChI:   InChI=1/C5H6N2S/c6-8-5-3-1-2-4-7-5/h1-4H,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.183 g/mol  logS: -1.54532  SlogP: 1.0474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550267  Sterimol/B1: 2.31924  Sterimol/B2: 2.55602  Sterimol/B3: 3.40523
  Sterimol/B4: 4.83317  Sterimol/L: 9.98603 
 
 Surface and Volume Properties
  Accessible surface: 297.453  Positive charged surface: 169.486  Negative charged surface: 127.968  Volume: 117.75
  Hydrophobic surface: 212.627  Hydrophilic surface: 84.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.