MMsINC Database Search


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MMsINC code: MMs00141426

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

S(=O)(=O)(CC(=O)N1CCOCC1)c1ccc(cc1)C

InChI:

InChI=1/C13H17NO4S/c1-11-2-4-12(5-3-11)19(16,17)10-13(15)14-6-8-18-9-7-14/h2-5H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4547 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -2.35755	SlogP: 0.62752	Reactive groups: 0

Topological Properties
Globularity: 0.0724004	Sterimol/B1: 3.29712	Sterimol/B2: 3.41903	Sterimol/B3: 3.90904
Sterimol/B4: 5.64647	Sterimol/L: 16.0435

Surface and Volume Properties
Accessible surface: 500.11	Positive charged surface: 323.78	Negative charged surface: 176.33	Volume: 255.25
Hydrophobic surface: 405.38	Hydrophilic surface: 94.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.