MMsINC Database Search


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MMsINC code: MMs01681051

Type: Neutral
Formula: C₂₀H₁₆N₄OS

SMILES:

s1cccc1-c1nn(c(c1)C(=O)NCc1cccnc1)-c1ccccc1

InChI:

InChI=1/C20H16N4OS/c25-20(22-14-15-6-4-10-21-13-15)18-12-17(19-9-5-11-26-19)23-24(18)16-7-2-1-3-8-16/h1-13H,14H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2584 kcal/mol

Physical Properties
Molecular Weight: 360.441 g/mol	logS: -4.36533	SlogP: 4.1922	Reactive groups: 0

Topological Properties
Globularity: 0.0555672	Sterimol/B1: 2.51522	Sterimol/B2: 3.24532	Sterimol/B3: 3.9732
Sterimol/B4: 12.6188	Sterimol/L: 15.2616

Surface and Volume Properties
Accessible surface: 638.123	Positive charged surface: 356.769	Negative charged surface: 281.353	Volume: 338.375
Hydrophobic surface: 565.621	Hydrophilic surface: 72.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.