MMsINC Database Search


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MMsINC code: MMs02153268

Type: Neutral
Formula: C₂₀H₁₆N₆OS

SMILES:

s1nc(nc1Nc1ccccc1)-c1cnc(nc1C)-c1ccc(cc1)C(=O)N

InChI:

InChI=1/C20H16N6OS/c1-12-16(19-25-20(28-26-19)24-15-5-3-2-4-6-15)11-22-18(23-12)14-9-7-13(8-10-14)17(21)27/h2-11H,1H3,(H2,21,27)(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.79 kcal/mol

Physical Properties
Molecular Weight: 388.455 g/mol	logS: -7.7831	SlogP: 3.81302	Reactive groups: 0

Topological Properties
Globularity: 0.00635643	Sterimol/B1: 2.11954	Sterimol/B2: 2.53294	Sterimol/B3: 3.23827
Sterimol/B4: 6.72601	Sterimol/L: 22.4435

Surface and Volume Properties
Accessible surface: 651.22	Positive charged surface: 402.539	Negative charged surface: 242.968	Volume: 350.375
Hydrophobic surface: 470.129	Hydrophilic surface: 181.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.