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PUBCHEM-ZINC05837371

 MMsINC code: MMs03408732
Type: Ionized
Formula: C16H19O3S3-
SMILES:   S(CCC)c1cc2cc(SCCC)ccc2cc1S(=O)(=O)[O-]
InChI:   InChI=1/C16H20O3S3/c1-3-7-20-14-6-5-12-11-16(22(17,18)19)15(21-8-4-2)10-13(12)9-14/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,18,19)/p-1

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Potential Energy
Epot(MMFF94)=45.6294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.523 g/mol  logS: -6.48511  SlogP: 4.7481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359265  Sterimol/B1: 3.19097  Sterimol/B2: 3.77267  Sterimol/B3: 3.94848
  Sterimol/B4: 6.71791  Sterimol/L: 18.7504 
 
 Surface and Volume Properties
  Accessible surface: 601.412  Positive charged surface: 313.764  Negative charged surface: 277.028  Volume: 321.5
  Hydrophobic surface: 398.434  Hydrophilic surface: 202.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs03408731
PUBCHEM-ZINC05837371