MMsINC Database Search


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MMsINC code: MMs02222087

Type: Neutral
Formula: C₁₈H₂₂O₂S

SMILES:

S(c1ccccc1C(O)(C)C)c1ccccc1C(O)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.131 kcal/mol

Physical Properties
Molecular Weight: 302.438 g/mol	logS: -5.08102	SlogP: 4.9156	Reactive groups: 0

Topological Properties
Globularity: 0.228716	Sterimol/B1: 2.1796	Sterimol/B2: 3.68975	Sterimol/B3: 5.6206
Sterimol/B4: 6.3504	Sterimol/L: 12.6472

Surface and Volume Properties
Accessible surface: 510.614	Positive charged surface: 321.271	Negative charged surface: 189.343	Volume: 304.125
Hydrophobic surface: 384.474	Hydrophilic surface: 126.14

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.