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MMsINC code: MMs00570519

Type: Neutral
Formula: C₁₈H₁₇NO₄S

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)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3433 kcal/mol

Physical Properties
Molecular Weight: 343.403 g/mol	logS: -4.60802	SlogP: 2.52171	Reactive groups: 0

Topological Properties
Globularity: 0.0493659	Sterimol/B1: 3.22534	Sterimol/B2: 3.33197	Sterimol/B3: 4.02867
Sterimol/B4: 7.25616	Sterimol/L: 17.6511

Surface and Volume Properties
Accessible surface: 627.532	Positive charged surface: 326.052	Negative charged surface: 301.481	Volume: 319.5
Hydrophobic surface: 426.24	Hydrophilic surface: 201.292

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

MMs00570520
CHEMBLOCK-ZINC04697999