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NCID-ZINC01653085

 MMsINC code: MMs02292178
Type: Neutral
Formula: C6H11NO2S2
SMILES:   SC(=S)OCN1CCOCC1
InChI:   InChI=1/C6H11NO2S2/c10-6(11)9-5-7-1-3-8-4-2-7/h1-5H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.291 g/mol  logS: -2.19128  SlogP: 0.5074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235765  Sterimol/B1: 2.56763  Sterimol/B2: 3.31535  Sterimol/B3: 3.56962
  Sterimol/B4: 4.88039  Sterimol/L: 11.1205 
 
 Surface and Volume Properties
  Accessible surface: 367.545  Positive charged surface: 234.944  Negative charged surface: 132.601  Volume: 169.75
  Hydrophobic surface: 217.127  Hydrophilic surface: 150.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.