MMsINC Database Search


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MMsINC code: MMs00010457

Type: Neutral
Formula: C₂₂H₃₀O₂S

SMILES:

S(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C

InChI:

InChI=1/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.048 kcal/mol

Physical Properties
Molecular Weight: 358.546 g/mol	logS: -7.23944	SlogP: 6.46084	Reactive groups: 0

Topological Properties
Globularity: 0.214897	Sterimol/B1: 2.02513	Sterimol/B2: 3.3623	Sterimol/B3: 6.18567
Sterimol/B4: 9.00636	Sterimol/L: 14.3912

Surface and Volume Properties
Accessible surface: 593.742	Positive charged surface: 378.13	Negative charged surface: 215.611	Volume: 370.625
Hydrophobic surface: 417.241	Hydrophilic surface: 176.501

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.