MMsINC Database Search


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MMsINC code: MMs03378712

Type: Neutral
Formula: C₂₂H₃₀O₂S

SMILES:

S(c1c(cc(O)cc1C)C(C)(C)C)c1c(cc(O)cc1C)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=232.757 kcal/mol

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

Topological Properties
Globularity: 0.279638	Sterimol/B1: 2.62579	Sterimol/B2: 3.10374	Sterimol/B3: 5.99224
Sterimol/B4: 6.32951	Sterimol/L: 12.9291

Surface and Volume Properties
Accessible surface: 568.664	Positive charged surface: 374.501	Negative charged surface: 194.163	Volume: 360.625
Hydrophobic surface: 375.026	Hydrophilic surface: 193.638

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.