MMsINC Database Search


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MMsINC code: MMs02869077

Type: Neutral
Formula: C₁₈H₂₂O₃S

SMILES:

S(Oc1cc(ccc1C)C)(=O)(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H22O3S/c1-13-6-7-14(2)17(12-13)21-22(19,20)16-10-8-15(9-11-16)18(3,4)5/h6-12H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4473 kcal/mol

Physical Properties
Molecular Weight: 318.437 g/mol	logS: -6.13618	SlogP: 4.36864	Reactive groups: 0

Topological Properties
Globularity: 0.0861075	Sterimol/B1: 2.22764	Sterimol/B2: 2.71978	Sterimol/B3: 4.36783
Sterimol/B4: 8.67674	Sterimol/L: 14.8378

Surface and Volume Properties
Accessible surface: 534.488	Positive charged surface: 302.745	Negative charged surface: 231.743	Volume: 310
Hydrophobic surface: 425.819	Hydrophilic surface: 108.669

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.