MMsINC Database Search


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

MMsINC code: MMs02581980

Type: Neutral
Formula: C₁₅H₁₄N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H14N2O5S/c1-10(18)16-11-6-8-12(9-7-11)23(21,22)17-14-5-3-2-4-13(14)15(19)20/h2-9,17H,1H3,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3045 kcal/mol

Physical Properties
Molecular Weight: 334.352 g/mol	logS: -3.22557	SlogP: 2.144	Reactive groups: 0

Topological Properties
Globularity: 0.196023	Sterimol/B1: 4.11168	Sterimol/B2: 4.16002	Sterimol/B3: 5.38629
Sterimol/B4: 5.79262	Sterimol/L: 14.0396

Surface and Volume Properties
Accessible surface: 533.064	Positive charged surface: 287.47	Negative charged surface: 245.594	Volume: 281.125
Hydrophobic surface: 324.838	Hydrophilic surface: 208.226

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

MMs02581981
OTAVA-ZINC03193101