MMsINC Database Search


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MMsINC code: MMs03378644

Type: Neutral
Formula: C₁₆H₁₈O₂S

SMILES:

S(c1cc(cc(C)c1O)C)c1cc(cc(C)c1O)C

InChI:

InChI=1/C16H18O2S/c1-9-5-11(3)15(17)13(7-9)19-14-8-10(2)6-12(4)16(14)18/h5-8,17-18H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2578 kcal/mol

Physical Properties
Molecular Weight: 274.384 g/mol	logS: -4.77502	SlogP: 4.48268	Reactive groups: 0

Topological Properties
Globularity: 0.200081	Sterimol/B1: 2.5628	Sterimol/B2: 2.64739	Sterimol/B3: 6.14366
Sterimol/B4: 6.21042	Sterimol/L: 13.903

Surface and Volume Properties
Accessible surface: 522.955	Positive charged surface: 324.463	Negative charged surface: 198.493	Volume: 273
Hydrophobic surface: 421.756	Hydrophilic surface: 101.199

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.