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MMsINC code: MMs00126387

Type: Neutral
Formula: C₁₄H₁₁N₃O₃S

SMILES:

S=C(Nc1ccc(cc1)C(O)=O)NC(=O)c1cccnc1

InChI:

InChI=1/C14H11N3O3S/c18-12(10-2-1-7-15-8-10)17-14(21)16-11-5-3-9(4-6-11)13(19)20/h1-8H,(H,19,20)(H2,16,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.002 kcal/mol

Physical Properties
Molecular Weight: 301.326 g/mol	logS: -3.52962	SlogP: 1.9066	Reactive groups: 0

Topological Properties
Globularity: 0.0135309	Sterimol/B1: 2.85897	Sterimol/B2: 2.91766	Sterimol/B3: 2.94723
Sterimol/B4: 4.83951	Sterimol/L: 17.8904

Surface and Volume Properties
Accessible surface: 513.357	Positive charged surface: 300.594	Negative charged surface: 212.763	Volume: 261
Hydrophobic surface: 290.042	Hydrophilic surface: 223.315

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00126388
ASINEX-ZINC00377269