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MMsINC code: MMs02640816

Type: Ionized
Formula: C₁₆H₁₄N₃O₄S-

SMILES:

S(CC(=O)Nc1ccc(NC(=O)C)cc1)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C16H15N3O4S/c1-10(20)18-11-4-6-12(7-5-11)19-14(21)9-24-15-13(16(22)23)3-2-8-17-15/h2-8H,9H2,1H3,(H,18,20)(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4091 kcal/mol

Physical Properties
Molecular Weight: 344.371 g/mol	logS: -3.89513	SlogP: 1.1343	Reactive groups: 0

Topological Properties
Globularity: 0.00875685	Sterimol/B1: 2.64104	Sterimol/B2: 3.43923	Sterimol/B3: 3.62604
Sterimol/B4: 6.0555	Sterimol/L: 18.5431

Surface and Volume Properties
Accessible surface: 564.672	Positive charged surface: 303.335	Negative charged surface: 261.336	Volume: 302
Hydrophobic surface: 370.348	Hydrophilic surface: 194.324

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:

MMs02640815
PUBCHEM-ZINC00216070