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NCID-ZINC01727347

 MMsINC code: MMs02350939
Type: Ionized
Formula: C11H15O3S-
SMILES:   S(=O)(=O)([O-])c1cc(C)c(C)c(CC)c1C
InChI:   InChI=1/C11H16O3S/c1-5-10-8(3)7(2)6-11(9(10)4)15(12,13)14/h6H,5H2,1-4H3,(H,12,13,14)/p-1

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Potential Energy
Epot(MMFF94)=47.7136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -3.60392  SlogP: 2.07833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118595  Sterimol/B1: 2.22957  Sterimol/B2: 2.53867  Sterimol/B3: 3.79573
  Sterimol/B4: 8.09473  Sterimol/L: 10.3691 
 
 Surface and Volume Properties
  Accessible surface: 413.665  Positive charged surface: 203.718  Negative charged surface: 209.947  Volume: 213.875
  Hydrophobic surface: 292.158  Hydrophilic surface: 121.507
 
 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:


MMs02350938
NCID-ZINC01727347