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OTAVA-ZINC01926448

 MMsINC code: MMs02568326
Type: Neutral
Formula: C12H18O3S
SMILES:   S(O)(=O)(=O)c1cc(cc(C)c1C)C(C)(C)C
InChI:   InChI=1/C12H18O3S/c1-8-6-10(12(3,4)5)7-11(9(8)2)16(13,14)15/h6-7H,1-5H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=57.1453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.339 g/mol  logS: -4.08892  SlogP: 2.28194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120309  Sterimol/B1: 2.19249  Sterimol/B2: 3.54538  Sterimol/B3: 3.69974
  Sterimol/B4: 8.45129  Sterimol/L: 10.947 
 
 Surface and Volume Properties
  Accessible surface: 443.278  Positive charged surface: 252.41  Negative charged surface: 190.867  Volume: 229.625
  Hydrophobic surface: 284.609  Hydrophilic surface: 158.669
 
 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


MMs02568327
OTAVA-ZINC01926448