MMsINC Database Search


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MMsINC code: MMs02096419

Type: Neutral
Formula: C₁₇H₂₀O₄S

SMILES:

S(=O)(=O)(Cc1ccc(OC)cc1)CC(O)(C)c1ccccc1

InChI:

InChI=1/C17H20O4S/c1-17(18,15-6-4-3-5-7-15)13-22(19,20)12-14-8-10-16(21-2)11-9-14/h3-11,18H,12-13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8411 kcal/mol

Physical Properties
Molecular Weight: 320.409 g/mol	logS: -3.41256	SlogP: 3.0956	Reactive groups: 0

Topological Properties
Globularity: 0.0570472	Sterimol/B1: 2.05402	Sterimol/B2: 3.44902	Sterimol/B3: 4.2405
Sterimol/B4: 5.28204	Sterimol/L: 18.8159

Surface and Volume Properties
Accessible surface: 562.502	Positive charged surface: 347.41	Negative charged surface: 215.092	Volume: 302.875
Hydrophobic surface: 468.023	Hydrophilic surface: 94.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.