MMsINC Database Search


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MMsINC code: MMs01471059

Type: Neutral
Formula: C₂₂H₂₀N₂O₆S

SMILES:

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

InChI:

InChI=1/C22H20N2O6S/c1-23-31(27,28)20-9-5-6-16(14-20)22(26)29-15-21(25)24-17-10-12-19(13-11-17)30-18-7-3-2-4-8-18/h2-14,23H,15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0692 kcal/mol

Physical Properties
Molecular Weight: 440.476 g/mol	logS: -5.38373	SlogP: 3.1825	Reactive groups: 0

Topological Properties
Globularity: 0.0368016	Sterimol/B1: 2.42308	Sterimol/B2: 5.109	Sterimol/B3: 5.20845
Sterimol/B4: 5.59615	Sterimol/L: 21.6658

Surface and Volume Properties
Accessible surface: 725.366	Positive charged surface: 421.429	Negative charged surface: 303.937	Volume: 392.875
Hydrophobic surface: 551.775	Hydrophilic surface: 173.591

Pharmacophoric Properties
Hydrogen bond donors: 2	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.