MMsINC Database Search


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MMsINC code: MMs00281539

Type: Neutral
Formula: C₁₉H₁₄N₂O₄S

SMILES:

s1cccc1C(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0579 kcal/mol

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

Topological Properties
Globularity: 0.0135176	Sterimol/B1: 2.54581	Sterimol/B2: 2.56881	Sterimol/B3: 3.09747
Sterimol/B4: 11.0799	Sterimol/L: 16.2804

Surface and Volume Properties
Accessible surface: 597.529	Positive charged surface: 297.645	Negative charged surface: 299.884	Volume: 323.25
Hydrophobic surface: 442.604	Hydrophilic surface: 154.925

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

MMs00281540
ASINEX-ZINC02939572