MMsINC Database Search


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MMsINC code: MMs00344705

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)CCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H24N2O5S/c1-26-18-7-2-16(3-8-18)4-11-20(23)21-17-5-9-19(10-6-17)28(24,25)22-12-14-27-15-13-22/h2-3,5-10H,4,11-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6624 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -3.55368	SlogP: 2.28737	Reactive groups: 0

Topological Properties
Globularity: 0.025636	Sterimol/B1: 3.03528	Sterimol/B2: 3.42354	Sterimol/B3: 4.45077
Sterimol/B4: 4.81615	Sterimol/L: 22.5482

Surface and Volume Properties
Accessible surface: 683.044	Positive charged surface: 465.507	Negative charged surface: 217.538	Volume: 371.875
Hydrophobic surface: 562.701	Hydrophilic surface: 120.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.