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AURORAFEINCHEMIE-ZINC02559123

 MMsINC code: MMs00454747
Type: Ionized
Formula: C10H13O3S-
SMILES:   S(=O)(=O)([O-])c1ccc(cc1)CC(C)C
InChI:   InChI=1/C10H14O3S/c1-8(2)7-9-3-5-10(6-4-9)14(11,12)13/h3-6,8H,7H2,1-2H3,(H,11,12,13)/p-1

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Potential Energy
Epot(MMFF94)=33.0823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.277 g/mol  logS: -3.52605  SlogP: 1.78917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102091  Sterimol/B1: 2.34153  Sterimol/B2: 2.42674  Sterimol/B3: 4.17224
  Sterimol/B4: 4.75878  Sterimol/L: 12.8749 
 
 Surface and Volume Properties
  Accessible surface: 409.324  Positive charged surface: 202.517  Negative charged surface: 206.806  Volume: 195.75
  Hydrophobic surface: 259.188  Hydrophilic surface: 150.136
 
 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:


MMs00454746
AURORAFEINCHEMIE-ZINC02559123