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PUBCHEM-ZINC01095798

 MMsINC code: MMs02768944
Type: Neutral
Formula: C4H5NS2
SMILES:   s1c(N)ccc1S
InChI:   InChI=1/C4H5NS2/c5-3-1-2-4(6)7-3/h1-2,6H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.223 g/mol  logS: -2.40001  SlogP: 1.619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204448  Sterimol/B1: 2.13047  Sterimol/B2: 2.40294  Sterimol/B3: 2.63155
  Sterimol/B4: 4.63834  Sterimol/L: 9.7248 
 
 Surface and Volume Properties
  Accessible surface: 286.901  Positive charged surface: 136.923  Negative charged surface: 149.979  Volume: 110.625
  Hydrophobic surface: 165.53  Hydrophilic surface: 121.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.