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MMsINC code: MMs02006397

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

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

InChI:

InChI=1/C16H17NO5S/c1-22-13-7-9-14(10-8-13)23(20,21)17-15(11-16(18)19)12-5-3-2-4-6-12/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)=31.0714 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -2.9189	SlogP: 2.285	Reactive groups: 0

Topological Properties
Globularity: 0.156848	Sterimol/B1: 3.03398	Sterimol/B2: 3.47882	Sterimol/B3: 5.78333
Sterimol/B4: 6.56306	Sterimol/L: 15.4849

Surface and Volume Properties
Accessible surface: 538.781	Positive charged surface: 331.784	Negative charged surface: 206.997	Volume: 297.125
Hydrophobic surface: 389.823	Hydrophilic surface: 148.958

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02006398
IFLAB-ZINC03893110