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MMsINC code: MMs02568294

Type: Neutral
Formula: C₂₀H₁₆N₂O₅S

SMILES:

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

InChI:

InChI=1/C20H16N2O5S/c1-2-22(16-9-4-3-6-12(16)20(24)25)28(26,27)17-11-10-15-18-13(17)7-5-8-14(18)19(23)21-15/h3-11H,2H2,1H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.556 kcal/mol

Physical Properties
Molecular Weight: 396.423 g/mol	logS: -5.62128	SlogP: 3.3189	Reactive groups: 0

Topological Properties
Globularity: 0.104192	Sterimol/B1: 2.42971	Sterimol/B2: 2.58317	Sterimol/B3: 5.12722
Sterimol/B4: 7.97619	Sterimol/L: 14.7736

Surface and Volume Properties
Accessible surface: 552.77	Positive charged surface: 306.63	Negative charged surface: 237.731	Volume: 338.125
Hydrophobic surface: 347.032	Hydrophilic surface: 205.738

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

MMs02568295
OTAVA-ZINC01926385