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MMsINC code: MMs02156646

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC=C)c1ccccc1C(=O)NCC(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O5S/c1-3-12-21(27(25,26)15-10-8-14(2)9-11-15)17-7-5-4-6-16(17)19(24)20-13-18(22)23/h3-11H,1,12-13H2,2H3,(H,20,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6232 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -4.23442	SlogP: 2.19072	Reactive groups: 0

Topological Properties
Globularity: 0.131908	Sterimol/B1: 3.12378	Sterimol/B2: 4.27891	Sterimol/B3: 5.72956
Sterimol/B4: 5.7769	Sterimol/L: 17.8845

Surface and Volume Properties
Accessible surface: 618.21	Positive charged surface: 342.123	Negative charged surface: 276.088	Volume: 350.875
Hydrophobic surface: 412.845	Hydrophilic surface: 205.365

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02156647
MAYBRIDGE-ZINC01046906