MMsINC Database Search


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MMsINC code: MMs02201760

Type: Neutral
Formula: C₂₀H₁₈O₄S

SMILES:

S(Oc1ccc(Oc2ccccc2)cc1)(=O)(=O)CCc1ccccc1

InChI:

InChI=1/C20H18O4S/c21-25(22,16-15-17-7-3-1-4-8-17)24-20-13-11-19(12-14-20)23-18-9-5-2-6-10-18/h1-14H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7264 kcal/mol

Physical Properties
Molecular Weight: 354.426 g/mol	logS: -5.27043	SlogP: 4.43017	Reactive groups: 1

Topological Properties
Globularity: 0.0635822	Sterimol/B1: 2.89411	Sterimol/B2: 3.43298	Sterimol/B3: 4.25946
Sterimol/B4: 7.68356	Sterimol/L: 18.215

Surface and Volume Properties
Accessible surface: 614.055	Positive charged surface: 317.847	Negative charged surface: 296.208	Volume: 328.5
Hydrophobic surface: 541.446	Hydrophilic surface: 72.609

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.