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PUBCHEM-ZINC04954260

 MMsINC code: MMs03185957
Type: Neutral
Formula: C17H26O3S
SMILES:   S(OC1CC(CCC1C(C)C)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H26O3S/c1-12(2)16-10-7-14(4)11-17(16)20-21(18,19)15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17H,7,10-11H2,1-4H3/t14-,16-,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.458 g/mol  logS: -5.47262  SlogP: 4.16112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236388  Sterimol/B1: 2.81032  Sterimol/B2: 4.96376  Sterimol/B3: 5.02607
  Sterimol/B4: 6.20107  Sterimol/L: 13.2 
 
 Surface and Volume Properties
  Accessible surface: 508.558  Positive charged surface: 320.946  Negative charged surface: 187.613  Volume: 305.625
  Hydrophobic surface: 401.667  Hydrophilic surface: 106.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.