MMsINC Database Search


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MMsINC code: MMs00180433

Type: Neutral
Formula: C₂₀H₁₆N₄OS

SMILES:

s1cc(nc1Nc1c2c(ccc1)cccc2)C(=O)NCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1069 kcal/mol

Physical Properties
Molecular Weight: 360.441 g/mol	logS: -5.31618	SlogP: 4.6313	Reactive groups: 0

Topological Properties
Globularity: 0.0457362	Sterimol/B1: 2.66002	Sterimol/B2: 2.71271	Sterimol/B3: 5.0359
Sterimol/B4: 8.22816	Sterimol/L: 17.3589

Surface and Volume Properties
Accessible surface: 622.867	Positive charged surface: 356.56	Negative charged surface: 256.924	Volume: 334.875
Hydrophobic surface: 522.984	Hydrophilic surface: 99.883

Pharmacophoric Properties
Hydrogen bond donors: 2	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.