MMsINC Database Search


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MMsINC code: MMs01005998

Type: Neutral
Formula: C₂₂H₂₂N₄OS

SMILES:

s1cccc1Cn1c2ncccc2nc1CCC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C22H22N4OS/c1-15-7-8-18(16(2)13-15)25-21(27)10-9-20-24-19-6-3-11-23-22(19)26(20)14-17-5-4-12-28-17/h3-8,11-13H,9-10,14H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0847 kcal/mol

Physical Properties
Molecular Weight: 390.511 g/mol	logS: -5.63167	SlogP: 4.99561	Reactive groups: 0

Topological Properties
Globularity: 0.0349642	Sterimol/B1: 3.03333	Sterimol/B2: 4.23756	Sterimol/B3: 5.50333
Sterimol/B4: 6.13016	Sterimol/L: 18.8556

Surface and Volume Properties
Accessible surface: 684.616	Positive charged surface: 409.337	Negative charged surface: 275.279	Volume: 379.75
Hydrophobic surface: 614.724	Hydrophilic surface: 69.892

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.