MMsINC Database Search


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

MMsINC code: MMs00830769

Type: Neutral
Formula: C₁₇H₁₃NO₅S

SMILES:

S(=O)(=O)(Nc1cc(C(O)=O)c(O)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H13NO5S/c19-16-8-6-13(10-15(16)17(20)21)18-24(22,23)14-7-5-11-3-1-2-4-12(11)9-14/h1-10,18-19H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8263 kcal/mol

Physical Properties
Molecular Weight: 343.359 g/mol	logS: -4.53205	SlogP: 3.0444	Reactive groups: 0

Topological Properties
Globularity: 0.197902	Sterimol/B1: 3.22385	Sterimol/B2: 3.62296	Sterimol/B3: 4.49649
Sterimol/B4: 7.02021	Sterimol/L: 14.1157

Surface and Volume Properties
Accessible surface: 544.056	Positive charged surface: 274.74	Negative charged surface: 258.245	Volume: 291.125
Hydrophobic surface: 331.25	Hydrophilic surface: 212.806

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

MMs00830770
CHEMDIV-ZINC00073687