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MMsINC code: MMs00365175

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(N(CC(O)=O)c1ccccc1C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0923 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.75253	SlogP: 2.58334	Reactive groups: 0

Topological Properties
Globularity: 0.130531	Sterimol/B1: 3.53925	Sterimol/B2: 4.63907	Sterimol/B3: 5.36754
Sterimol/B4: 5.39073	Sterimol/L: 13.3389

Surface and Volume Properties
Accessible surface: 510.109	Positive charged surface: 287.099	Negative charged surface: 223.011	Volume: 288.375
Hydrophobic surface: 371.758	Hydrophilic surface: 138.351

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

MMs00365176
ASINEX-ZINC04719353