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MMsINC code: MMs02520333

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(11-16(18)19)13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8994 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.34244	SlogP: 2.58482	Reactive groups: 0

Topological Properties
Globularity: 0.151594	Sterimol/B1: 2.77872	Sterimol/B2: 3.11031	Sterimol/B3: 5.85838
Sterimol/B4: 6.23896	Sterimol/L: 15.0751

Surface and Volume Properties
Accessible surface: 531.775	Positive charged surface: 300.801	Negative charged surface: 230.974	Volume: 288.75
Hydrophobic surface: 393.04	Hydrophilic surface: 138.735

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

MMs02520334
NIH-ZINC00190015