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PUBCHEM-ZINC05599771

 MMsINC code: MMs03319826
Type: Neutral
Formula: C3H5NOS2
SMILES:   SC(=S)N(C=O)C
InChI:   InChI=1/C3H5NOS2/c1-4(2-5)3(6)7/h2H,1H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.211 g/mol  logS: -2.23841  SlogP: 0.2893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494898  Sterimol/B1: 2.13031  Sterimol/B2: 2.33302  Sterimol/B3: 2.51305
  Sterimol/B4: 5.55355  Sterimol/L: 8.79516 
 
 Surface and Volume Properties
  Accessible surface: 280.732  Positive charged surface: 139.969  Negative charged surface: 140.763  Volume: 111.125
  Hydrophobic surface: 102.814  Hydrophilic surface: 177.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.