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MMsINC code: MMs00844709

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1cc(ccc1C)C(O)=O

InChI:

InChI=1/C14H19NO4S/c1-10-5-7-15(8-6-10)20(18,19)13-9-12(14(16)17)4-3-11(13)2/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1117 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -2.69768	SlogP: 2.11382	Reactive groups: 0

Topological Properties
Globularity: 0.25762	Sterimol/B1: 2.32146	Sterimol/B2: 3.70799	Sterimol/B3: 5.2205
Sterimol/B4: 6.68775	Sterimol/L: 13.1362

Surface and Volume Properties
Accessible surface: 478.713	Positive charged surface: 294.669	Negative charged surface: 184.045	Volume: 265.875
Hydrophobic surface: 307.61	Hydrophilic surface: 171.103

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00844710
CHEMDIV-ZINC00227707