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MMsINC code: MMs00570512

Type: Ionized
Formula: C₁₉H₁₈NO₄S-

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)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2085 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.92994	SlogP: 0.961478	Reactive groups: 0

Topological Properties
Globularity: 0.0654477	Sterimol/B1: 2.38529	Sterimol/B2: 4.87886	Sterimol/B3: 5.12706
Sterimol/B4: 6.15952	Sterimol/L: 17.7572

Surface and Volume Properties
Accessible surface: 637.491	Positive charged surface: 337.122	Negative charged surface: 300.369	Volume: 334.875
Hydrophobic surface: 449.689	Hydrophilic surface: 187.802

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00570511
CHEMBLOCK-ZINC04697995