MMsINC Database Search


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MMsINC code: MMs02950837

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C)c(OCC(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C20H24N2O4S/c1-16-13-18(27(24,25)22-11-5-6-12-22)9-10-19(16)26-15-20(23)21-14-17-7-3-2-4-8-17/h2-4,7-10,13H,5-6,11-12,14-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7711 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.00214	SlogP: 2.74112	Reactive groups: 0

Topological Properties
Globularity: 0.0524366	Sterimol/B1: 2.30169	Sterimol/B2: 3.05887	Sterimol/B3: 5.43702
Sterimol/B4: 8.16668	Sterimol/L: 19.5876

Surface and Volume Properties
Accessible surface: 683.886	Positive charged surface: 434.301	Negative charged surface: 249.585	Volume: 364.75
Hydrophobic surface: 567.095	Hydrophilic surface: 116.791

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.