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PUBCHEM-ZINC05919377

MMsINC code: MMs03443550

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

s1cccc1C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)=O)C

InChI:

InChI=1/C17H18N2O4S/c1-11(18-16(21)14-8-5-9-24-14)15(20)19-13(17(22)23)10-12-6-3-2-4-7-12/h2-9,11,13H,10H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1473 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -3.66267	SlogP: 1.67847	Reactive groups: 0

Topological Properties
Globularity: 0.0986822	Sterimol/B1: 2.51771	Sterimol/B2: 4.0635	Sterimol/B3: 5.29277
Sterimol/B4: 7.63307	Sterimol/L: 16.1431

Surface and Volume Properties
Accessible surface: 588.318	Positive charged surface: 298.974	Negative charged surface: 289.344	Volume: 317.25
Hydrophobic surface: 418.523	Hydrophilic surface: 169.795

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03443551
PUBCHEM-ZINC05919377