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MMsINC code: MMs00497248

Type: Neutral
Formula: C₁₅H₁₇NO₆S

SMILES:

S(=O)(=O)(C)C1C(N(CCCC(O)=O)C(=O)C1=O)c1ccccc1

InChI:

InChI=1/C15H17NO6S/c1-23(21,22)14-12(10-6-3-2-4-7-10)16(15(20)13(14)19)9-5-8-11(17)18/h2-4,6-7,12,14H,5,8-9H2,1H3,(H,17,18)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5508 kcal/mol

Physical Properties
Molecular Weight: 339.368 g/mol	logS: -2.09591	SlogP: 0.5125	Reactive groups: 0

Topological Properties
Globularity: 0.123558	Sterimol/B1: 3.24062	Sterimol/B2: 3.80308	Sterimol/B3: 4.50341
Sterimol/B4: 6.15068	Sterimol/L: 15.443

Surface and Volume Properties
Accessible surface: 528.244	Positive charged surface: 283.792	Negative charged surface: 244.452	Volume: 288.625
Hydrophobic surface: 309.351	Hydrophilic surface: 218.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00497249
CHEMBLOCK-ZINC00097833