MMsINC Database Search


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

MMsINC code: MMs03173462

Type: Neutral
Formula: C₁₄H₁₂N₂O₅S

SMILES:

S(=O)(=O)(N)c1cc(ccc1)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C14H12N2O5S/c15-22(20,21)10-5-3-4-9(8-10)13(17)16-12-7-2-1-6-11(12)14(18)19/h1-8H,(H,16,17)(H,18,19)(H2,15,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3032 kcal/mol

Physical Properties
Molecular Weight: 320.325 g/mol	logS: -3.55088	SlogP: 1.2845	Reactive groups: 0

Topological Properties
Globularity: 0.0231127	Sterimol/B1: 2.68918	Sterimol/B2: 3.26995	Sterimol/B3: 3.57352
Sterimol/B4: 6.46348	Sterimol/L: 15.1964

Surface and Volume Properties
Accessible surface: 513.516	Positive charged surface: 264.96	Negative charged surface: 248.557	Volume: 264.75
Hydrophobic surface: 267.947	Hydrophilic surface: 245.569

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03173463
PUBCHEM-ZINC04802292