MMsINC Database Search


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MMsINC code: MMs00218500

Type: Neutral
Formula: C₂₁H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)c1ccc(cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C21H22N2O5S/c1-16-5-7-17(8-6-16)23(15-21(24)22-14-19-4-3-13-28-19)29(25,26)20-11-9-18(27-2)10-12-20/h3-13H,14-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.95 kcal/mol

Physical Properties
Molecular Weight: 414.482 g/mol	logS: -5.33864	SlogP: 3.37472	Reactive groups: 0

Topological Properties
Globularity: 0.0850829	Sterimol/B1: 2.00385	Sterimol/B2: 3.08044	Sterimol/B3: 5.11969
Sterimol/B4: 11.5868	Sterimol/L: 18.3302

Surface and Volume Properties
Accessible surface: 698.388	Positive charged surface: 416.296	Negative charged surface: 282.091	Volume: 381.75
Hydrophobic surface: 583.025	Hydrophilic surface: 115.363

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.