MMsINC Database Search


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MMsINC code: MMs02868982

Type: Neutral
Formula: C₁₇H₂₀O₄S

SMILES:

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

InChI:

InChI=1/C17H20O4S/c1-12(2)16-10-5-13(3)11-17(16)21-22(18,19)15-8-6-14(20-4)7-9-15/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5352 kcal/mol

Physical Properties
Molecular Weight: 320.409 g/mol	logS: -5.19742	SlogP: 3.89472	Reactive groups: 0

Topological Properties
Globularity: 0.103309	Sterimol/B1: 2.22966	Sterimol/B2: 2.44626	Sterimol/B3: 4.40828
Sterimol/B4: 8.6416	Sterimol/L: 15.2227

Surface and Volume Properties
Accessible surface: 531.37	Positive charged surface: 323.439	Negative charged surface: 207.931	Volume: 301.625
Hydrophobic surface: 427.711	Hydrophilic surface: 103.659

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.