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MMsINC code: MMs02706237

Type: Ionized
Formula: C₁₇H₁₅N₂O₄S-

SMILES:

S=C(Nc1cccc(C(=O)[O-])c1C)NC(=O)COc1ccccc1

InChI:

InChI=1/C17H16N2O4S/c1-11-13(16(21)22)8-5-9-14(11)18-17(24)19-15(20)10-23-12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,21,22)(H2,18,19,20,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4724 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -5.2855	SlogP: 1.25052	Reactive groups: 0

Topological Properties
Globularity: 0.0277941	Sterimol/B1: 2.29453	Sterimol/B2: 2.98684	Sterimol/B3: 4.26346
Sterimol/B4: 7.14323	Sterimol/L: 19.3351

Surface and Volume Properties
Accessible surface: 600.87	Positive charged surface: 292.388	Negative charged surface: 308.483	Volume: 314.25
Hydrophobic surface: 397.551	Hydrophilic surface: 203.319

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02706236
PUBCHEM-ZINC00570011