MMsINC Database Search


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

MMsINC code: MMs01731039

Type: Neutral
Formula: C₁₇H₁₇NO₅S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(C(O)=O)c(OC)cc1

InChI:

InChI=1/C17H17NO5S/c1-23-16-7-6-14(10-15(16)17(19)20)24(21,22)18-9-8-12-4-2-3-5-13(12)11-18/h2-7,10H,8-9,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.206 kcal/mol

Physical Properties
Molecular Weight: 347.391 g/mol	logS: -3.26999	SlogP: 2.40677	Reactive groups: 0

Topological Properties
Globularity: 0.0504566	Sterimol/B1: 2.12828	Sterimol/B2: 2.36345	Sterimol/B3: 5.05881
Sterimol/B4: 7.30187	Sterimol/L: 16.7168

Surface and Volume Properties
Accessible surface: 562.904	Positive charged surface: 352.982	Negative charged surface: 209.922	Volume: 304.5
Hydrophobic surface: 412.729	Hydrophilic surface: 150.175

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01731040
IBS-ZINC00167781