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MMsINC code: MMs00570511

Type: Neutral
Formula: C₁₉H₁₉NO₄S

SMILES:

s1c(ccc1C(=O)NC(Cc1ccccc1)C(O)=O)C#CC(O)(C)C

InChI:

InChI=1/C19H19NO4S/c1-19(2,24)11-10-14-8-9-16(25-14)17(21)20-15(18(22)23)12-13-6-4-3-5-7-13/h3-9,15,24H,12H2,1-2H3,(H,20,21)(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8824 kcal/mol

Physical Properties
Molecular Weight: 357.43 g/mol	logS: -4.66949	SlogP: 2.29618	Reactive groups: 0

Topological Properties
Globularity: 0.0789097	Sterimol/B1: 2.25455	Sterimol/B2: 5.15477	Sterimol/B3: 6.01608
Sterimol/B4: 6.02803	Sterimol/L: 16.5854

Surface and Volume Properties
Accessible surface: 645.786	Positive charged surface: 348.425	Negative charged surface: 297.361	Volume: 335.5
Hydrophobic surface: 442.236	Hydrophilic surface: 203.55

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00570512
CHEMBLOCK-ZINC04697995