MMsINC Database Search


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

MMsINC code: MMs00517457

Type: Neutral
Formula: C₁₉H₁₄N₂O₄S

SMILES:

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

InChI:

InChI=1/C19H14N2O4S/c22-17(20-14-8-6-12(7-9-14)19(24)25)13-3-1-4-15(11-13)21-18(23)16-5-2-10-26-16/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)=90.6006 kcal/mol

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

Topological Properties
Globularity: 0.0127631	Sterimol/B1: 2.39044	Sterimol/B2: 2.55226	Sterimol/B3: 3.47394
Sterimol/B4: 8.57277	Sterimol/L: 20.228

Surface and Volume Properties
Accessible surface: 613.648	Positive charged surface: 294.712	Negative charged surface: 318.937	Volume: 323.125
Hydrophobic surface: 440.176	Hydrophilic surface: 173.472

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

MMs00517458
CHEMBLOCK-ZINC01199604