MMsINC Database Search


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MMsINC code: MMs01006028

Type: Neutral
Formula: C₂₂H₂₂N₄OS

SMILES:

s1cccc1Cn1c2ncccc2nc1CCC(=O)NCCc1ccccc1

InChI:

InChI=1/C22H22N4OS/c27-21(23-14-12-17-6-2-1-3-7-17)11-10-20-25-19-9-4-13-24-22(19)26(20)16-18-8-5-15-28-18/h1-9,13,15H,10-12,14,16H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8317 kcal/mol

Physical Properties
Molecular Weight: 390.511 g/mol	logS: -5.00279	SlogP: 4.09894	Reactive groups: 0

Topological Properties
Globularity: 0.0380007	Sterimol/B1: 3.15111	Sterimol/B2: 3.90517	Sterimol/B3: 5.68419
Sterimol/B4: 5.87187	Sterimol/L: 20.0333

Surface and Volume Properties
Accessible surface: 694.968	Positive charged surface: 422.836	Negative charged surface: 272.131	Volume: 380.375
Hydrophobic surface: 609.766	Hydrophilic surface: 85.202

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.