MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00554282

Type: Neutral
Formula: C₁₉H₁₄N₂O₄S

SMILES:

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

InChI:

InChI=1/C19H14N2O4S/c22-17(21-15-5-2-1-4-14(15)19(24)25)12-7-9-13(10-8-12)20-18(23)16-6-3-11-26-16/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)=94.5968 kcal/mol

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

Topological Properties
Globularity: 0.00642805	Sterimol/B1: 2.58354	Sterimol/B2: 2.59568	Sterimol/B3: 3.50284
Sterimol/B4: 6.20069	Sterimol/L: 20.013

Surface and Volume Properties
Accessible surface: 601.378	Positive charged surface: 297.428	Negative charged surface: 303.95	Volume: 322
Hydrophobic surface: 448.42	Hydrophilic surface: 152.958

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00554283
CHEMBLOCK-ZINC04492545