MMsINC Database Search


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MMsINC code: MMs00194461

Type: Neutral
Formula: C₁₉H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccccc1OC)c1ccc(OCC)cc1)C

InChI:

InChI=1/C19H24N2O5S/c1-4-26-17-11-9-16(10-12-17)21(27(3,23)24)14-19(22)20-13-15-7-5-6-8-18(15)25-2/h5-12H,4,13-14H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4938 kcal/mol

Physical Properties
Molecular Weight: 392.476 g/mol	logS: -3.66688	SlogP: 2.4427	Reactive groups: 0

Topological Properties
Globularity: 0.0471539	Sterimol/B1: 2.5309	Sterimol/B2: 3.30765	Sterimol/B3: 3.70893
Sterimol/B4: 10.9637	Sterimol/L: 17.4788

Surface and Volume Properties
Accessible surface: 680.542	Positive charged surface: 438.064	Negative charged surface: 242.478	Volume: 364
Hydrophobic surface: 552.127	Hydrophilic surface: 128.415

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.