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PUBCHEM-ZINC05651436

 MMsINC code: MMs03337670
Type: Ionized
Formula: C14H15O3S-
SMILES:   S(=O)(=O)([O-])c1cc(cc2c1cccc2)C(CC)C
InChI:   InChI=1/C14H16O3S/c1-3-10(2)12-8-11-6-4-5-7-13(11)14(9-12)18(15,16)17/h4-10H,3H2,1-2H3,(H,15,16,17)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=50.5041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -5.40393  SlogP: 3.2574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975794  Sterimol/B1: 2.43554  Sterimol/B2: 4.69341  Sterimol/B3: 4.94094
  Sterimol/B4: 5.90472  Sterimol/L: 13.1419 
 
 Surface and Volume Properties
  Accessible surface: 470.509  Positive charged surface: 230.613  Negative charged surface: 228.968  Volume: 245.625
  Hydrophobic surface: 327.55  Hydrophilic surface: 142.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03337669
PUBCHEM-ZINC05651436