MMsINC Database Search


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

MMsINC code: MMs00837209

Type: Neutral
Formula: C₁₃H₁₁NO₅S

SMILES:

S(=O)(=O)(Nc1ccc(O)cc1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H11NO5S/c15-11-6-4-10(5-7-11)14-20(18,19)12-3-1-2-9(8-12)13(16)17/h1-8,14-15H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9632 kcal/mol

Physical Properties
Molecular Weight: 293.299 g/mol	logS: -2.65417	SlogP: 1.8912	Reactive groups: 0

Topological Properties
Globularity: 0.202807	Sterimol/B1: 2.73288	Sterimol/B2: 4.57908	Sterimol/B3: 5.18569
Sterimol/B4: 6.14663	Sterimol/L: 11.5937

Surface and Volume Properties
Accessible surface: 474.238	Positive charged surface: 252.578	Negative charged surface: 221.66	Volume: 243.75
Hydrophobic surface: 247.187	Hydrophilic surface: 227.051

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

MMs00837210
CHEMDIV-ZINC00189726