MMsINC Database Search


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

MMsINC code: MMs00234794

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C13H17NO4S/c1-18-13(15)11-5-7-12(8-6-11)19(16,17)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8948 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -2.43432	SlogP: 1.6478	Reactive groups: 0

Topological Properties
Globularity: 0.0728386	Sterimol/B1: 2.78477	Sterimol/B2: 3.22456	Sterimol/B3: 4.63972
Sterimol/B4: 5.09969	Sterimol/L: 15.742

Surface and Volume Properties
Accessible surface: 497.43	Positive charged surface: 337.262	Negative charged surface: 160.168	Volume: 257.125
Hydrophobic surface: 401.912	Hydrophilic surface: 95.518

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.