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NCID-ZINC01641184

 MMsINC code: MMs02283196
Type: Neutral
Formula: C20H26O2S
SMILES:   S(c1cc(ccc1O)C(C)(C)C)c1cc(ccc1O)C(C)(C)C
InChI:   InChI=1/C20H26O2S/c1-19(2,3)13-7-9-15(21)17(11-13)23-18-12-14(20(4,5)6)8-10-16(18)22/h7-12,21-22H,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.492 g/mol  logS: -7.5454  SlogP: 5.844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19078  Sterimol/B1: 3.34078  Sterimol/B2: 4.08802  Sterimol/B3: 4.77923
  Sterimol/B4: 7.23624  Sterimol/L: 13.5969 
 
 Surface and Volume Properties
  Accessible surface: 574.133  Positive charged surface: 366.024  Negative charged surface: 208.109  Volume: 339.25
  Hydrophobic surface: 363.534  Hydrophilic surface: 210.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.