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MMsINC code: MMs00097493

Type: Neutral
Formula: C₁₅H₁₅N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)c2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C15H15N3O4S/c1-10(19)17-12-4-2-11(3-5-12)15(20)18-13-6-8-14(9-7-13)23(16,21)22/h2-9H,1H3,(H,17,19)(H,18,20)(H2,16,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.491 kcal/mol

Physical Properties
Molecular Weight: 333.368 g/mol	logS: -3.79093	SlogP: 1.5447	Reactive groups: 0

Topological Properties
Globularity: 0.0179851	Sterimol/B1: 2.88	Sterimol/B2: 3.05308	Sterimol/B3: 3.29663
Sterimol/B4: 5.04244	Sterimol/L: 19.1744

Surface and Volume Properties
Accessible surface: 565.907	Positive charged surface: 305.25	Negative charged surface: 260.658	Volume: 287.375
Hydrophobic surface: 346.125	Hydrophilic surface: 219.782

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00097494
ASINEX-ZINC00242063