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MMsINC code: MMs00503813

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(NC(CC)(C(O)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO4S/c1-2-16(15(18)19,13-9-5-3-6-10-13)17-22(20,21)14-11-7-4-8-12-14/h3-12,17H,2H2,1H3,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9374 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.51558	SlogP: 2.6665	Reactive groups: 0

Topological Properties
Globularity: 0.184989	Sterimol/B1: 2.55206	Sterimol/B2: 4.12584	Sterimol/B3: 4.63076
Sterimol/B4: 6.8749	Sterimol/L: 13.7685

Surface and Volume Properties
Accessible surface: 490.069	Positive charged surface: 257.789	Negative charged surface: 232.28	Volume: 283.75
Hydrophobic surface: 366.873	Hydrophilic surface: 123.196

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00503814
CHEMBLOCK-ZINC00269252