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PUBCHEM-ZINC03627334

 MMsINC code: MMs03026179
Type: Ionized
Formula: C16H17O3S-
SMILES:   S(=O)(=O)([O-])c1c(cccc1CCCC)-c1ccccc1
InChI:   InChI=1/C16H18O3S/c1-2-3-8-14-11-7-12-15(16(14)20(17,18)19)13-9-5-4-6-10-13/h4-7,9-12H,2-3,8H2,1H3,(H,17,18,19)/p-1

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Potential Energy
Epot(MMFF94)=63.6704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -5.63898  SlogP: 3.60027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899812  Sterimol/B1: 2.46623  Sterimol/B2: 2.63248  Sterimol/B3: 4.59521
  Sterimol/B4: 6.9301  Sterimol/L: 15.1207 
 
 Surface and Volume Properties
  Accessible surface: 511.212  Positive charged surface: 286.093  Negative charged surface: 224.314  Volume: 275.375
  Hydrophobic surface: 416.072  Hydrophilic surface: 95.14
 
 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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MMs03026178
PUBCHEM-ZINC03627334