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ALFAAESAR-ZINC02570798

 MMsINC code: MMs00023927
Type: Neutral
Formula: C4H5NS2
SMILES:   s1ccnc1SC
InChI:   InChI=1/C4H5NS2/c1-6-4-5-2-3-7-4/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.223 g/mol  logS: -1.87765  SlogP: 1.865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249968  Sterimol/B1: 2.37498  Sterimol/B2: 2.37501  Sterimol/B3: 3.16369
  Sterimol/B4: 3.65589  Sterimol/L: 9.87935 
 
 Surface and Volume Properties
  Accessible surface: 282.954  Positive charged surface: 136.404  Negative charged surface: 146.55  Volume: 115.375
  Hydrophobic surface: 208.519  Hydrophilic surface: 74.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.