MMsINC Database Search


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MMsINC code: MMs01250974

Type: Neutral
Formula: C₁₉H₁₆N₄O₂S₂

SMILES:

s1cccc1S(=O)(=O)Nc1nc2c(nc1NCc1ccccc1)cccc2

InChI:

InChI=1/C19H16N4O2S2/c24-27(25,17-11-6-12-26-17)23-19-18(20-13-14-7-2-1-3-8-14)21-15-9-4-5-10-16(15)22-19/h1-12H,13H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2816 kcal/mol

Physical Properties
Molecular Weight: 396.495 g/mol	logS: -4.49781	SlogP: 4.3706	Reactive groups: 0

Topological Properties
Globularity: 0.0995214	Sterimol/B1: 3.51807	Sterimol/B2: 4.79749	Sterimol/B3: 5.26266
Sterimol/B4: 7.41482	Sterimol/L: 15.6455

Surface and Volume Properties
Accessible surface: 630.107	Positive charged surface: 320.927	Negative charged surface: 309.18	Volume: 346.5
Hydrophobic surface: 506.85	Hydrophilic surface: 123.257

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.