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PUBCHEM-ZINC06858638

 MMsINC code: MMs03878216
Type: Neutral
Formula: C4H5NS2
SMILES:   s1cncc1CS
InChI:   InChI=1/C4H5NS2/c6-2-4-1-5-3-7-4/h1,3,6H,2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.223 g/mol  logS: -1.36945  SlogP: 1.8393  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0859417  Sterimol/B1: 2.47569  Sterimol/B2: 2.56747  Sterimol/B3: 3.3294
  Sterimol/B4: 4.67247  Sterimol/L: 9.86671 
 
 Surface and Volume Properties
  Accessible surface: 285.966  Positive charged surface: 166.312  Negative charged surface: 119.654  Volume: 112.875
  Hydrophobic surface: 176.962  Hydrophilic surface: 109.004
 
 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.