MMsINC Database Search


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MMsINC code: MMs00219809

Type: Neutral
Formula: C₂₀H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCO)c1ccc(OC)cc1

InChI:

InChI=1/C20H22N2O6S/c1-27-16-3-6-18(7-4-16)29(25,26)22(9-10-23)13-15-11-14-12-17(28-2)5-8-19(14)21-20(15)24/h3-8,11-12,23H,9-10,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9478 kcal/mol

Physical Properties
Molecular Weight: 418.47 g/mol	logS: -3.8309	SlogP: 1.7225	Reactive groups: 0

Topological Properties
Globularity: 0.153408	Sterimol/B1: 2.56914	Sterimol/B2: 2.58955	Sterimol/B3: 5.52782
Sterimol/B4: 11.2542	Sterimol/L: 15.5801

Surface and Volume Properties
Accessible surface: 633.808	Positive charged surface: 449.379	Negative charged surface: 184.429	Volume: 371.75
Hydrophobic surface: 477.636	Hydrophilic surface: 156.172

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.