MMsINC Database Search


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MMsINC code: MMs01757920

Type: Neutral
Formula: C₂₀H₁₆N₄O₂S

SMILES:

s1cc(nc1-c1ccccc1)-c1cnc(nc1-c1ccc(OC)cc1O)N

InChI:

InChI=1/C20H16N4O2S/c1-26-13-7-8-14(17(25)9-13)18-15(10-22-20(21)24-18)16-11-27-19(23-16)12-5-3-2-4-6-12/h2-11,25H,1H3,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2567 kcal/mol

Physical Properties
Molecular Weight: 376.44 g/mol	logS: -6.64444	SlogP: 4.2305	Reactive groups: 0

Topological Properties
Globularity: 0.1601	Sterimol/B1: 2.20818	Sterimol/B2: 2.4737	Sterimol/B3: 5.68423
Sterimol/B4: 8.83695	Sterimol/L: 15.5512

Surface and Volume Properties
Accessible surface: 594.054	Positive charged surface: 376.333	Negative charged surface: 215.48	Volume: 344.125
Hydrophobic surface: 431.632	Hydrophilic surface: 162.422

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.