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NCID-ZINC01558622

 MMsINC code: MMs02221599
Type: Neutral
Formula: C3H3NOS2
SMILES:   s1c(O)cnc1S
InChI:   InChI=1/C3H3NOS2/c5-2-1-4-3(6)7-2/h1,5H,(H,4,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.195 g/mol  logS: -1.82354  SlogP: 1.1374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121308  Sterimol/B1: 2.27914  Sterimol/B2: 2.32404  Sterimol/B3: 2.43279
  Sterimol/B4: 4.64889  Sterimol/L: 9.51508 
 
 Surface and Volume Properties
  Accessible surface: 273.681  Positive charged surface: 125.933  Negative charged surface: 147.749  Volume: 101.875
  Hydrophobic surface: 132.993  Hydrophilic surface: 140.688
 
 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.