MMsINC Database Search


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MMsINC code: MMs02102909

Type: Neutral
Formula: C₁₇H₁₆O₄S

SMILES:

S(=O)(=O)(C(=O)C1CCOc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C17H16O4S/c1-12-6-8-13(9-7-12)22(19,20)17(18)15-10-11-21-16-5-3-2-4-14(15)16/h2-9,15H,10-11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0015 kcal/mol

Physical Properties
Molecular Weight: 316.377 g/mol	logS: -4.49172	SlogP: 2.86162	Reactive groups: 0

Topological Properties
Globularity: 0.0646208	Sterimol/B1: 2.77272	Sterimol/B2: 4.00519	Sterimol/B3: 4.45133
Sterimol/B4: 5.98865	Sterimol/L: 16.1325

Surface and Volume Properties
Accessible surface: 524.073	Positive charged surface: 285.089	Negative charged surface: 238.984	Volume: 285.75
Hydrophobic surface: 434.977	Hydrophilic surface: 89.096

Pharmacophoric Properties
Hydrogen bond donors: 0	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.