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NCID-ZINC01727343

 MMsINC code: MMs02350933
Type: Neutral
Formula: C14H22O3S
SMILES:   S(O)(=O)(=O)c1c(CC)c(CC)c(cc1CC)CC
InChI:   InChI=1/C14H22O3S/c1-5-10-9-11(6-2)14(18(15,16)17)13(8-4)12(10)7-3/h9H,5-8H2,1-4H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=66.3391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.393 g/mol  logS: -4.76461  SlogP: 2.61708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204915  Sterimol/B1: 2.18064  Sterimol/B2: 2.49198  Sterimol/B3: 5.12492
  Sterimol/B4: 7.54783  Sterimol/L: 11.1378 
 
 Surface and Volume Properties
  Accessible surface: 472.786  Positive charged surface: 289.93  Negative charged surface: 182.856  Volume: 263.5
  Hydrophobic surface: 308.516  Hydrophilic surface: 164.27
 
 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


MMs02350934
NCID-ZINC01727343