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PUBCHEM-ZINC05376169

 MMsINC code: MMs03250417
Type: Neutral
Formula: C8H15NO4S3
SMILES:   S(CCCS(O)(=O)=O)C(=S)N1CCOCC1
InChI:   InChI=1/C8H15NO4S3/c10-16(11,12)7-1-6-15-8(14)9-2-4-13-5-3-9/h1-7H2,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=42.1361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.409 g/mol  logS: -2.69066  SlogP: 0.0489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395635  Sterimol/B1: 2.71858  Sterimol/B2: 3.37962  Sterimol/B3: 3.49402
  Sterimol/B4: 5.25257  Sterimol/L: 15.8373 
 
 Surface and Volume Properties
  Accessible surface: 477.642  Positive charged surface: 291.99  Negative charged surface: 185.652  Volume: 230.75
  Hydrophobic surface: 260.368  Hydrophilic surface: 217.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03250418
PUBCHEM-ZINC05376169