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MMsINC code: MMs00097494

Type: Ionized
Formula: C₁₅H₁₄N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])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,(H4,16,17,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5948 kcal/mol

Physical Properties
Molecular Weight: 332.36 g/mol	logS: -3.81532	SlogP: 1.8689	Reactive groups: 0

Topological Properties
Globularity: 0.0164547	Sterimol/B1: 3.03764	Sterimol/B2: 3.0495	Sterimol/B3: 3.38219
Sterimol/B4: 5.10859	Sterimol/L: 19.1264

Surface and Volume Properties
Accessible surface: 563.033	Positive charged surface: 268.945	Negative charged surface: 294.089	Volume: 292.25
Hydrophobic surface: 367.075	Hydrophilic surface: 195.958

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs00097493
ASINEX-ZINC00242063