MMsINC Database Search


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MMsINC code: MMs00904239

Type: Neutral
Formula: C₁₉H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCCCOC)c1ccc(OC)cc1

InChI:

InChI=1/C19H24N2O5S/c1-25-13-3-12-20-19(22)16-6-4-15(5-7-16)14-21-27(23,24)18-10-8-17(26-2)9-11-18/h4-11,21H,3,12-14H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7617 kcal/mol

Physical Properties
Molecular Weight: 392.476 g/mol	logS: -3.53168	SlogP: 2.2064	Reactive groups: 0

Topological Properties
Globularity: 0.0307426	Sterimol/B1: 2.78259	Sterimol/B2: 4.32748	Sterimol/B3: 4.42175
Sterimol/B4: 4.74098	Sterimol/L: 23.6715

Surface and Volume Properties
Accessible surface: 703.038	Positive charged surface: 472.609	Negative charged surface: 230.429	Volume: 365.875
Hydrophobic surface: 555.108	Hydrophilic surface: 147.93

Pharmacophoric Properties
Hydrogen bond donors: 2	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.