MMsINC Database Search


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MMsINC code: MMs03276224

Type: Neutral
Formula: C₂₂H₃₀O₂S

SMILES:

S(c1cc(ccc1O)C(CC)(C)C)c1cc(ccc1O)C(CC)(C)C

InChI:

InChI=1/C22H30O2S/c1-7-21(3,4)15-9-11-17(23)19(13-15)25-20-14-16(10-12-18(20)24)22(5,6)8-2/h9-14,23-24H,7-8H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.003 kcal/mol

Physical Properties
Molecular Weight: 358.546 g/mol	logS: -8.57584	SlogP: 6.6242	Reactive groups: 0

Topological Properties
Globularity: 0.152395	Sterimol/B1: 3.2481	Sterimol/B2: 3.36012	Sterimol/B3: 5.46984
Sterimol/B4: 8.09374	Sterimol/L: 14.6693

Surface and Volume Properties
Accessible surface: 609.549	Positive charged surface: 392.405	Negative charged surface: 217.143	Volume: 374.625
Hydrophobic surface: 399.39	Hydrophilic surface: 210.159

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.