MMsINC Database Search


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MMsINC code: MMs02614232

Type: Neutral
Formula: C₂₂H₂₀N₄OS

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(NCCCO)c1)-c1ccccc1

InChI:

InChI=1/C22H20N4OS/c27-10-5-9-24-21-13-19(25-22(26-21)16-6-2-1-3-7-16)17-12-18(15-23-14-17)20-8-4-11-28-20/h1-4,6-8,11-15,27H,5,9-10H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2604 kcal/mol

Physical Properties
Molecular Weight: 388.495 g/mol	logS: -6.26632	SlogP: 4.7284	Reactive groups: 0

Topological Properties
Globularity: 0.00569019	Sterimol/B1: 2.37223	Sterimol/B2: 2.3786	Sterimol/B3: 2.50182
Sterimol/B4: 11.8128	Sterimol/L: 18.9267

Surface and Volume Properties
Accessible surface: 675.19	Positive charged surface: 397.347	Negative charged surface: 266.772	Volume: 374.75
Hydrophobic surface: 550.01	Hydrophilic surface: 125.18

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.