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MMsINC code: MMs00268326

Type: Neutral
Formula: C₁₆H₁₃N₃O₅S

SMILES:

S(=O)(=O)(N)c1ccccc1NC(=O)C=1C(=O)Nc2c(cccc2)C=1O

InChI:

InChI=1/C16H13N3O5S/c17-25(23,24)12-8-4-3-7-11(12)19-16(22)13-14(20)9-5-1-2-6-10(9)18-15(13)21/h1-8H,(H,19,22)(H2,17,23,24)(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2979 kcal/mol

Physical Properties
Molecular Weight: 359.362 g/mol	logS: -4.1219	SlogP: 1.1939	Reactive groups: 0

Topological Properties
Globularity: 0.02505	Sterimol/B1: 2.37547	Sterimol/B2: 3.33995	Sterimol/B3: 4.01326
Sterimol/B4: 6.65657	Sterimol/L: 16.2989

Surface and Volume Properties
Accessible surface: 528.929	Positive charged surface: 268.129	Negative charged surface: 260.8	Volume: 291.875
Hydrophobic surface: 320.039	Hydrophilic surface: 208.89

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

MMs00268327
ASINEX-ZINC02302822