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AURORAFEINCHEMIE-ZINC03958464

 MMsINC code: MMs00459662
Type: Neutral
Formula: C5H9NOS2
SMILES:   SC(=S)N1CCOCC1
InChI:   InChI=1/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.265 g/mol  logS: -2.46492  SlogP: 0.5333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176218  Sterimol/B1: 2.60286  Sterimol/B2: 3.11016  Sterimol/B3: 3.37153
  Sterimol/B4: 5.14038  Sterimol/L: 9.38258 
 
 Surface and Volume Properties
  Accessible surface: 322.354  Positive charged surface: 200.977  Negative charged surface: 121.377  Volume: 143
  Hydrophobic surface: 194.012  Hydrophilic surface: 128.342
 
 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.