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AURORAFEINCHEMIE-ZINC02559123

 MMsINC code: MMs00454746
Type: Neutral
Formula: C10H14O3S
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)

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Potential Energy
Epot(MMFF94)=23.3112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.285 g/mol  logS: -3.45453  SlogP: 1.56607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736105  Sterimol/B1: 2.19336  Sterimol/B2: 2.51068  Sterimol/B3: 3.89595
  Sterimol/B4: 5.14076  Sterimol/L: 13.3128 
 
 Surface and Volume Properties
  Accessible surface: 410.577  Positive charged surface: 220.892  Negative charged surface: 189.685  Volume: 195.375
  Hydrophobic surface: 248.518  Hydrophilic surface: 162.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00454747
AURORAFEINCHEMIE-ZINC02559123