MMsINC Database Search


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MMsINC code: MMs00072894

Type: Neutral
Formula: C₁₄H₁₂N₄O₂S₂

SMILES:

s1cc(nc1Nc1ccc(S(=O)(=O)N)cc1)-c1ccncc1

InChI:

InChI=1/C14H12N4O2S2/c15-22(19,20)12-3-1-11(2-4-12)17-14-18-13(9-21-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)(H2,15,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0829 kcal/mol

Physical Properties
Molecular Weight: 332.408 g/mol	logS: -3.84022	SlogP: 2.5961	Reactive groups: 0

Topological Properties
Globularity: 0.0217997	Sterimol/B1: 2.58737	Sterimol/B2: 3.48783	Sterimol/B3: 3.65217
Sterimol/B4: 4.49514	Sterimol/L: 17.8078

Surface and Volume Properties
Accessible surface: 545.374	Positive charged surface: 302.804	Negative charged surface: 242.57	Volume: 279.5
Hydrophobic surface: 355.287	Hydrophilic surface: 190.087

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00072895
ASINEX-ZINC00088465