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MMsINC code: MMs00511686

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1C)C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C19H20N2O5S/c1-13-7-8-14(12-17(13)27(25,26)21-9-2-3-10-21)18(22)20-16-6-4-5-15(11-16)19(23)24/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3119 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -3.95068	SlogP: 2.73002	Reactive groups: 0

Topological Properties
Globularity: 0.0698929	Sterimol/B1: 3.07727	Sterimol/B2: 3.09206	Sterimol/B3: 5.71523
Sterimol/B4: 6.06944	Sterimol/L: 18.0523

Surface and Volume Properties
Accessible surface: 620.291	Positive charged surface: 357.028	Negative charged surface: 263.263	Volume: 342.75
Hydrophobic surface: 428.692	Hydrophilic surface: 191.599

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

MMs00511687
CHEMBLOCK-ZINC01059627