MMsINC Database Search


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MMsINC code: MMs01523222

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9709 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -3.6158	SlogP: 1.68857	Reactive groups: 0

Topological Properties
Globularity: 0.0344375	Sterimol/B1: 3.46563	Sterimol/B2: 3.9181	Sterimol/B3: 4.72621
Sterimol/B4: 6.76742	Sterimol/L: 21.8315

Surface and Volume Properties
Accessible surface: 689.906	Positive charged surface: 464.828	Negative charged surface: 225.078	Volume: 372.75
Hydrophobic surface: 568.58	Hydrophilic surface: 121.326

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.