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MMsINC code: MMs01885870

Type: Neutral
Formula: C₂₀H₁₆N₂O₅S

SMILES:

s1cccc1C(=O)C(Nc1ccc(cc1)C(O)=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C20H16N2O5S/c23-17(16-2-1-11-28-16)18(21-14-7-3-12(4-8-14)19(24)25)22-15-9-5-13(6-10-15)20(26)27/h1-11,18,21-22H,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.172 kcal/mol

Physical Properties
Molecular Weight: 396.423 g/mol	logS: -4.49759	SlogP: 3.8775	Reactive groups: 0

Topological Properties
Globularity: 0.117023	Sterimol/B1: 2.95918	Sterimol/B2: 3.18991	Sterimol/B3: 4.58396
Sterimol/B4: 9.86767	Sterimol/L: 16.7148

Surface and Volume Properties
Accessible surface: 619.541	Positive charged surface: 322.425	Negative charged surface: 297.115	Volume: 346.375
Hydrophobic surface: 368.172	Hydrophilic surface: 251.369

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs01885871
IBS-ZINC04399623