MMsINC Database Search


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MMsINC code: MMs03463769

Type: Neutral
Formula: C₁₈H₂₂O₂S

SMILES:

S(c1cc(C(C)C)c(O)cc1)c1cc(C(C)C)c(O)cc1

InChI:

InChI=1/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.504 kcal/mol

Physical Properties
Molecular Weight: 302.438 g/mol	logS: -5.88806	SlogP: 5.4958	Reactive groups: 0

Topological Properties
Globularity: 0.106249	Sterimol/B1: 2.48924	Sterimol/B2: 3.34446	Sterimol/B3: 5.15921
Sterimol/B4: 6.79592	Sterimol/L: 15.1617

Surface and Volume Properties
Accessible surface: 566.917	Positive charged surface: 358.194	Negative charged surface: 208.723	Volume: 307.25
Hydrophobic surface: 369.616	Hydrophilic surface: 197.301

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.