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MMsINC code: MMs00525965

Type: Neutral
Formula: C₁₇H₁₇NO₄S

SMILES:

S(CC(=O)Nc1ccccc1OCC)c1ccccc1C(O)=O

InChI:

InChI=1/C17H17NO4S/c1-2-22-14-9-5-4-8-13(14)18-16(19)11-23-15-10-6-3-7-12(15)17(20)21/h3-10H,2,11H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.928 kcal/mol

Physical Properties
Molecular Weight: 331.392 g/mol	logS: -4.7497	SlogP: 3.5143	Reactive groups: 0

Topological Properties
Globularity: 0.0181853	Sterimol/B1: 1.969	Sterimol/B2: 2.3438	Sterimol/B3: 3.28139
Sterimol/B4: 8.70356	Sterimol/L: 16.1699

Surface and Volume Properties
Accessible surface: 589.125	Positive charged surface: 359.899	Negative charged surface: 229.226	Volume: 304.5
Hydrophobic surface: 412.51	Hydrophilic surface: 176.615

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00525966
CHEMBLOCK-ZINC01438913