MMsINC Database Search


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MMsINC code: MMs00262577

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OCC)=O)c1ccccc1CC)C

InChI:

InChI=1/C20H24N2O5S/c1-4-15-10-6-9-13-18(15)22(28(3,25)26)14-19(23)21-17-12-8-7-11-16(17)20(24)27-5-2/h6-13H,4-5,14H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.735 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.6795	SlogP: 2.83037	Reactive groups: 0

Topological Properties
Globularity: 0.096102	Sterimol/B1: 2.54275	Sterimol/B2: 2.61663	Sterimol/B3: 6.44368
Sterimol/B4: 8.31755	Sterimol/L: 16.971

Surface and Volume Properties
Accessible surface: 665.002	Positive charged surface: 400.58	Negative charged surface: 264.421	Volume: 374.75
Hydrophobic surface: 521.575	Hydrophilic surface: 143.427

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.