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MMsINC code: MMs00409992

Type: Neutral
Formula: C₁₉H₁₄N₂O₅S

SMILES:

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

InChI:

InChI=1/C19H14N2O5S/c22-15-10-13(7-8-14(15)19(25)26)21-17(23)11-3-5-12(6-4-11)20-18(24)16-2-1-9-27-16/h1-10,22H,(H,20,24)(H,21,23)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.335 kcal/mol

Physical Properties
Molecular Weight: 382.396 g/mol	logS: -4.73898	SlogP: 3.6565	Reactive groups: 0

Topological Properties
Globularity: 0.00638001	Sterimol/B1: 2.18904	Sterimol/B2: 3.12356	Sterimol/B3: 3.17089
Sterimol/B4: 4.39404	Sterimol/L: 21.6466

Surface and Volume Properties
Accessible surface: 620.511	Positive charged surface: 312.958	Negative charged surface: 307.553	Volume: 328.875
Hydrophobic surface: 409.34	Hydrophilic surface: 211.171

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00409993
ASINEX-ZINC04945058