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MMsINC code: MMs01854124

Type: Neutral
Formula: C₁₉H₁₄N₄O₄S₂

SMILES:

s1cccc1S(=O)(=O)Nc1nc2c(nc1Nc1ccc(cc1)C(O)=O)cccc2

InChI:

InChI=1/C19H14N4O4S2/c24-19(25)12-7-9-13(10-8-12)20-17-18(22-15-5-2-1-4-14(15)21-17)23-29(26,27)16-6-3-11-28-16/h1-11H,(H,20,21)(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.078 kcal/mol

Physical Properties
Molecular Weight: 426.477 g/mol	logS: -4.52317	SlogP: 3.9339	Reactive groups: 0

Topological Properties
Globularity: 0.0757004	Sterimol/B1: 2.45827	Sterimol/B2: 3.42073	Sterimol/B3: 4.90223
Sterimol/B4: 9.4232	Sterimol/L: 17.1642

Surface and Volume Properties
Accessible surface: 629.224	Positive charged surface: 308.775	Negative charged surface: 320.449	Volume: 352.25
Hydrophobic surface: 412.315	Hydrophilic surface: 216.909

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01854125
IBS-ZINC02407652