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NCID-ZINC01725375

 MMsINC code: MMs02349217
Type: Neutral
Formula: C14H20O4S2
SMILES:   S(C1CCCCC1OS(=O)(=O)C)c1ccc(OC)cc1
InChI:   InChI=1/C14H20O4S2/c1-17-11-7-9-12(10-8-11)19-14-6-4-3-5-13(14)18-20(2,15)16/h7-10,13-14H,3-6H2,1-2H3/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=64.8482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.442 g/mol  logS: -3.77831  SlogP: 3.0747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791953  Sterimol/B1: 2.55466  Sterimol/B2: 4.73061  Sterimol/B3: 4.94563
  Sterimol/B4: 5.56295  Sterimol/L: 16.3011 
 
 Surface and Volume Properties
  Accessible surface: 532.405  Positive charged surface: 333.926  Negative charged surface: 198.479  Volume: 284
  Hydrophobic surface: 425.37  Hydrophilic surface: 107.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.