MMsINC Database Search


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MMsINC code: MMs00510250

Type: Neutral
Formula: C₂₀H₁₆N₄OS

SMILES:

s1c2nc3CCCc3cc2c(N)c1C(=O)Nc1cc2c(nc1)cccc2

InChI:

InChI=1/C20H16N4OS/c21-17-14-9-12-5-3-7-16(12)24-20(14)26-18(17)19(25)23-13-8-11-4-1-2-6-15(11)22-10-13/h1-2,4,6,8-10H,3,5,7,21H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.152 kcal/mol

Physical Properties
Molecular Weight: 360.441 g/mol	logS: -5.39759	SlogP: 4.16764	Reactive groups: 0

Topological Properties
Globularity: 0.012882	Sterimol/B1: 2.48867	Sterimol/B2: 2.58607	Sterimol/B3: 3.26749
Sterimol/B4: 6.00793	Sterimol/L: 20.3045

Surface and Volume Properties
Accessible surface: 595.815	Positive charged surface: 360.553	Negative charged surface: 225.096	Volume: 327.625
Hydrophobic surface: 473.405	Hydrophilic surface: 122.41

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.