MMsINC Database Search


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MMsINC code: MMs02815553

Type: Neutral
Formula: C₁₆H₁₆N₄O₃S₂

SMILES:

S\1c2c(N(C)/C/1=N\NS(=O)(=O)c1ccc(NC(=O)C)cc1)cccc2

InChI:

InChI=1/C16H16N4O3S2/c1-11(21)17-12-7-9-13(10-8-12)25(22,23)19-18-16-20(2)14-5-3-4-6-15(14)24-16/h3-10,19H,1-2H3,(H,17,21)/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.323 kcal/mol

Physical Properties
Molecular Weight: 376.461 g/mol	logS: -4.44257	SlogP: 2.4364	Reactive groups: 0

Topological Properties
Globularity: 0.0702429	Sterimol/B1: 2.49393	Sterimol/B2: 2.86886	Sterimol/B3: 4.91493
Sterimol/B4: 7.39076	Sterimol/L: 18.0847

Surface and Volume Properties
Accessible surface: 605.431	Positive charged surface: 314.459	Negative charged surface: 290.972	Volume: 320.75
Hydrophobic surface: 424.358	Hydrophilic surface: 181.073

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: no related molecules available.