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MMsINC code: MMs00175407

Type: Neutral
Formula: C₁₉H₁₆N₄O₅S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C19H16N4O5S/c1-12-10-11-20-19(21-12)23-29(27,28)14-8-6-13(7-9-14)22-17(24)15-4-2-3-5-16(15)18(25)26/h2-11H,1H3,(H,22,24)(H,25,26)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0306 kcal/mol

Physical Properties
Molecular Weight: 412.426 g/mol	logS: -4.8041	SlogP: 2.53632	Reactive groups: 0

Topological Properties
Globularity: 0.0734027	Sterimol/B1: 2.48153	Sterimol/B2: 3.6053	Sterimol/B3: 4.9414
Sterimol/B4: 8.26754	Sterimol/L: 18.051

Surface and Volume Properties
Accessible surface: 647.979	Positive charged surface: 370.916	Negative charged surface: 277.063	Volume: 351.25
Hydrophobic surface: 427.544	Hydrophilic surface: 220.435

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs00175408
ASINEX-ZINC00811027