MMsINC Database Search


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MMsINC code: MMs02578086

Type: Neutral
Formula: C₁₇H₁₄N₄O₂S₂

SMILES:

S(C)c1n(nc(NS(=O)(=O)c2ccccc2)c1C#N)-c1ccccc1

InChI:

InChI=1/C17H14N4O2S2/c1-24-17-15(12-18)16(19-21(17)13-8-4-2-5-9-13)20-25(22,23)14-10-6-3-7-11-14/h2-11H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8168 kcal/mol

Physical Properties
Molecular Weight: 370.457 g/mol	logS: -5.19548	SlogP: 3.26668	Reactive groups: 0

Topological Properties
Globularity: 0.1854	Sterimol/B1: 2.02565	Sterimol/B2: 5.06461	Sterimol/B3: 6.9323
Sterimol/B4: 7.25955	Sterimol/L: 13.6036

Surface and Volume Properties
Accessible surface: 578.662	Positive charged surface: 256.684	Negative charged surface: 321.978	Volume: 326
Hydrophobic surface: 391.119	Hydrophilic surface: 187.543

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.