MMsINC Database Search


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MMsINC code: MMs00183772

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)c1cc(ccc1C)C)C

InChI:

InChI=1/C19H22N2O5S/c1-13-9-10-14(2)17(11-13)21(27(4,24)25)12-18(22)20-16-8-6-5-7-15(16)19(23)26-3/h5-11H,12H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.414 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.31099	SlogP: 2.49474	Reactive groups: 0

Topological Properties
Globularity: 0.106225	Sterimol/B1: 2.20285	Sterimol/B2: 3.80067	Sterimol/B3: 4.66392
Sterimol/B4: 8.69767	Sterimol/L: 15.5542

Surface and Volume Properties
Accessible surface: 634.604	Positive charged surface: 390.974	Negative charged surface: 243.63	Volume: 355.25
Hydrophobic surface: 525.827	Hydrophilic surface: 108.777

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.