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PUBCHEM-ZINC00245635

 MMsINC code: MMs02645082
Type: Neutral
Formula: C6H11NOS2
SMILES:   S(C(=S)N1CCOCC1)C
InChI:   InChI=1/C6H11NOS2/c1-10-6(9)7-2-4-8-5-3-7/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.292 g/mol  logS: -2.46834  SlogP: 0.9665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102432  Sterimol/B1: 2.76109  Sterimol/B2: 3.30395  Sterimol/B3: 3.69737
  Sterimol/B4: 4.41683  Sterimol/L: 10.7063 
 
 Surface and Volume Properties
  Accessible surface: 350.902  Positive charged surface: 230.928  Negative charged surface: 119.973  Volume: 161.375
  Hydrophobic surface: 246.547  Hydrophilic surface: 104.355
 
 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.