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MMsINC code: MMs01808045

Type: Neutral
Formula: C₁₉H₁₆N₂O₅S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccccc2C(O)=O)\C(=O)N=C1N1CCOCC1

InChI:

InChI=1/C19H16N2O5S/c22-17-16(27-19(20-17)21-7-9-25-10-8-21)11-12-5-6-15(26-12)13-3-1-2-4-14(13)18(23)24/h1-6,11H,7-10H2,(H,23,24)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.789 kcal/mol

Physical Properties
Molecular Weight: 384.412 g/mol	logS: -5.48707	SlogP: 2.9473	Reactive groups: 0

Topological Properties
Globularity: 0.061898	Sterimol/B1: 2.30796	Sterimol/B2: 3.52136	Sterimol/B3: 5.66411
Sterimol/B4: 6.96092	Sterimol/L: 16.9575

Surface and Volume Properties
Accessible surface: 608.67	Positive charged surface: 397.987	Negative charged surface: 210.683	Volume: 336.125
Hydrophobic surface: 429.272	Hydrophilic surface: 179.398

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

MMs01808046
IBS-ZINC02224310