MMsINC Database Search


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MMsINC code: MMs01511817

Type: Neutral
Formula: C₂₃H₂₁NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(Oc1ccc(Oc2ccccc2)cc1)=O

InChI:

InChI=1/C23H21NO6S/c25-23(30-21-11-9-20(10-12-21)29-19-6-2-1-3-7-19)18-5-4-8-22(17-18)31(26,27)24-13-15-28-16-14-24/h1-12,17H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.322 kcal/mol

Physical Properties
Molecular Weight: 439.488 g/mol	logS: -5.48669	SlogP: 3.719	Reactive groups: 0

Topological Properties
Globularity: 0.0427687	Sterimol/B1: 2.74846	Sterimol/B2: 2.94825	Sterimol/B3: 5.32263
Sterimol/B4: 8.4152	Sterimol/L: 20.8311

Surface and Volume Properties
Accessible surface: 711.141	Positive charged surface: 422.684	Negative charged surface: 288.456	Volume: 398
Hydrophobic surface: 614.331	Hydrophilic surface: 96.81

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.