MMsINC Database Search


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MMsINC code: MMs01425142

Type: Neutral
Formula: C₂₂H₁₉NO₆S

SMILES:

S(=O)(=O)(C)c1cc(ccc1)C(OCC(=O)Nc1ccc(Oc2ccccc2)cc1)=O

InChI:

InChI=1/C22H19NO6S/c1-30(26,27)20-9-5-6-16(14-20)22(25)28-15-21(24)23-17-10-12-19(13-11-17)29-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.465 kcal/mol

Physical Properties
Molecular Weight: 425.461 g/mol	logS: -5.68644	SlogP: 3.6779	Reactive groups: 0

Topological Properties
Globularity: 0.0277727	Sterimol/B1: 2.1512	Sterimol/B2: 4.51468	Sterimol/B3: 4.98042
Sterimol/B4: 5.83798	Sterimol/L: 22.012

Surface and Volume Properties
Accessible surface: 713.204	Positive charged surface: 378.483	Negative charged surface: 334.721	Volume: 380.5
Hydrophobic surface: 563.388	Hydrophilic surface: 149.816

Pharmacophoric Properties
Hydrogen bond donors: 1	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.