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MMsINC code: MMs01762257

Type: Neutral
Formula: C₁₉H₁₄N₂O₄S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C19H14N2O4S/c22-17(21-15-4-1-3-13(11-15)19(24)25)12-6-8-14(9-7-12)20-18(23)16-5-2-10-26-16/h1-11H,(H,20,23)(H,21,22)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0682 kcal/mol

Physical Properties
Molecular Weight: 366.397 g/mol	logS: -5.10093	SlogP: 3.9509	Reactive groups: 0

Topological Properties
Globularity: 0.0246974	Sterimol/B1: 2.35146	Sterimol/B2: 2.49479	Sterimol/B3: 3.7905
Sterimol/B4: 6.09294	Sterimol/L: 20.6097

Surface and Volume Properties
Accessible surface: 609.824	Positive charged surface: 297.796	Negative charged surface: 312.028	Volume: 323.125
Hydrophobic surface: 435.777	Hydrophilic surface: 174.047

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01762258
IBS-ZINC01183759