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MMsINC code: MMs02147572

Type: Ionized
Formula: C₁₇H₁₅N₂O₅S-

SMILES:

S(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1nc(ccc1)C(=O)[O-]

InChI:

InChI=1/C17H16N2O5S/c1-2-24-17(23)11-6-8-12(9-7-11)18-14(20)10-25-15-5-3-4-13(19-15)16(21)22/h3-9H,2,10H2,1H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5393 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -4.54754	SlogP: 1.3526	Reactive groups: 0

Topological Properties
Globularity: 0.0266486	Sterimol/B1: 3.03478	Sterimol/B2: 3.19211	Sterimol/B3: 4.07544
Sterimol/B4: 6.90876	Sterimol/L: 19.6327

Surface and Volume Properties
Accessible surface: 629.769	Positive charged surface: 335.083	Negative charged surface: 294.686	Volume: 321.75
Hydrophobic surface: 390.971	Hydrophilic surface: 238.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02147571
MAYBRIDGE-ZINC00632389