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MMsINC code: MMs03165805

Type: Neutral
Formula: C₁₆H₁₇NO₆S

SMILES:

S(=O)(=O)(NC(Cc1ccc(O)cc1)C(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H17NO6S/c1-23-13-6-8-14(9-7-13)24(21,22)17-15(16(19)20)10-11-2-4-12(18)5-3-11/h2-9,15,17-18H,10H2,1H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2267 kcal/mol

Physical Properties
Molecular Weight: 351.379 g/mol	logS: -2.7365	SlogP: 1.37497	Reactive groups: 0

Topological Properties
Globularity: 0.108642	Sterimol/B1: 2.75019	Sterimol/B2: 3.35372	Sterimol/B3: 4.83803
Sterimol/B4: 5.77278	Sterimol/L: 17.2397

Surface and Volume Properties
Accessible surface: 561.255	Positive charged surface: 337.533	Negative charged surface: 223.723	Volume: 304.5
Hydrophobic surface: 365.493	Hydrophilic surface: 195.762

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03165806
PUBCHEM-ZINC04749247