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NCID-ZINC01641131

 MMsINC code: MMs02283146
Type: Neutral
Formula: C12H18O3S
SMILES:   S(O)(=O)(=O)CCCCc1cc(ccc1C)C
InChI:   InChI=1/C12H18O3S/c1-10-6-7-11(2)12(9-10)5-3-4-8-16(13,14)15/h6-7,9H,3-5,8H2,1-2H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=25.8511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.339 g/mol  logS: -3.10529  SlogP: 1.94821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599229  Sterimol/B1: 2.3606  Sterimol/B2: 2.80221  Sterimol/B3: 3.39212
  Sterimol/B4: 7.10389  Sterimol/L: 14.7266 
 
 Surface and Volume Properties
  Accessible surface: 480.892  Positive charged surface: 270.525  Negative charged surface: 210.367  Volume: 232.875
  Hydrophobic surface: 358.398  Hydrophilic surface: 122.494
 
 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


MMs02283147
NCID-ZINC01641131