MMsINC Database Search


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MMsINC code: MMs02572862

Type: Neutral
Formula: C₂₄H₁₆O₆S

SMILES:

S(OC1=C(Oc2c(cc(cc2)C)C1=O)c1occc1)(=O)(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C24H16O6S/c1-15-8-11-20-19(13-15)22(25)24(23(29-20)21-7-4-12-28-21)30-31(26,27)18-10-9-16-5-2-3-6-17(16)14-18/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.883 kcal/mol

Physical Properties
Molecular Weight: 432.452 g/mol	logS: -8.78522	SlogP: 5.09062	Reactive groups: 1

Topological Properties
Globularity: 0.0732402	Sterimol/B1: 3.26098	Sterimol/B2: 4.13619	Sterimol/B3: 4.48083
Sterimol/B4: 5.96384	Sterimol/L: 17.6788

Surface and Volume Properties
Accessible surface: 591.056	Positive charged surface: 302.175	Negative charged surface: 284.41	Volume: 369.875
Hydrophobic surface: 489.55	Hydrophilic surface: 101.506

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.