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MMsINC code: MMs00570520

Type: Ionized
Formula: C₁₈H₁₆NO₄S-

SMILES:

s1c(ccc1C(=O)NC(C(=O)[O-])c1ccccc1)C#CC(O)(C)C

InChI:

InChI=1/C18H17NO4S/c1-18(2,23)11-10-13-8-9-14(24-13)16(20)19-15(17(21)22)12-6-4-3-5-7-12/h3-9,15,23H,1-2H3,(H,19,20)(H,21,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.418 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.86847	SlogP: 1.18701	Reactive groups: 0

Topological Properties
Globularity: 0.0846289	Sterimol/B1: 2.1548	Sterimol/B2: 4.53219	Sterimol/B3: 4.73084
Sterimol/B4: 7.01057	Sterimol/L: 17.5663

Surface and Volume Properties
Accessible surface: 621.179	Positive charged surface: 307.29	Negative charged surface: 313.889	Volume: 320.875
Hydrophobic surface: 425.836	Hydrophilic surface: 195.343

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

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Parent related molecule:

MMs00570519
CHEMBLOCK-ZINC04697999