MMsINC Database Search


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MMsINC code: MMs02778060

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OCC(=O)Nc2cc(ccc2)C(=O)C)cc1

InChI:

InChI=1/C19H22N2O5S/c1-13(2)21-27(24,25)18-9-7-17(8-10-18)26-12-19(23)20-16-6-4-5-15(11-16)14(3)22/h4-11,13,21H,12H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6952 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.23636	SlogP: 2.5934	Reactive groups: 0

Topological Properties
Globularity: 0.0551005	Sterimol/B1: 2.86916	Sterimol/B2: 4.13621	Sterimol/B3: 5.06145
Sterimol/B4: 6.15586	Sterimol/L: 19.9468

Surface and Volume Properties
Accessible surface: 674.704	Positive charged surface: 379.528	Negative charged surface: 295.176	Volume: 356.875
Hydrophobic surface: 460.74	Hydrophilic surface: 213.964

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.