MMsINC Database Search


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MMsINC code: MMs01428869

Type: Neutral
Formula: C₂₃H₂₂O₆S

SMILES:

S(Oc1ccccc1C(OCCOc1ccccc1)=O)(=O)(=O)c1cc(ccc1C)C

InChI:

InChI=1/C23H22O6S/c1-17-12-13-18(2)22(16-17)30(25,26)29-21-11-7-6-10-20(21)23(24)28-15-14-27-19-8-4-3-5-9-19/h3-13,16H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.571 kcal/mol

Physical Properties
Molecular Weight: 426.489 g/mol	logS: -6.34305	SlogP: 4.30694	Reactive groups: 0

Topological Properties
Globularity: 0.0466183	Sterimol/B1: 2.49899	Sterimol/B2: 2.96273	Sterimol/B3: 5.31493
Sterimol/B4: 7.05092	Sterimol/L: 20.5398

Surface and Volume Properties
Accessible surface: 704.346	Positive charged surface: 400.678	Negative charged surface: 303.668	Volume: 388.75
Hydrophobic surface: 625.747	Hydrophilic surface: 78.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.