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MMsINC code: MMs02830826

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N(CCC)c1ccccc1C(O)=O)c1c2c3c(ccc2)C(=O)Nc3cc1

InChI:

InChI=1/C21H18N2O5S/c1-2-12-23(17-9-4-3-6-13(17)21(25)26)29(27,28)18-11-10-16-19-14(18)7-5-8-15(19)20(24)22-16/h3-11H,2,12H2,1H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.195 kcal/mol

Physical Properties
Molecular Weight: 410.45 g/mol	logS: -5.82305	SlogP: 3.709	Reactive groups: 0

Topological Properties
Globularity: 0.131468	Sterimol/B1: 2.38508	Sterimol/B2: 2.46674	Sterimol/B3: 5.71395
Sterimol/B4: 8.91822	Sterimol/L: 14.7036

Surface and Volume Properties
Accessible surface: 578.11	Positive charged surface: 330.346	Negative charged surface: 240.575	Volume: 357
Hydrophobic surface: 369.309	Hydrophilic surface: 208.801

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

MMs02830827
PUBCHEM-ZINC01926399