MMsINC Database Search


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MMsINC code: MMs00670573

Type: Neutral
Formula: C₂₂H₂₂N₄OS

SMILES:

S=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C22H22N4OS/c28-22(26-16-14-25(15-17-26)21-8-4-5-13-23-21)24-18-9-11-20(12-10-18)27-19-6-2-1-3-7-19/h1-13H,14-17H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.018 kcal/mol

Physical Properties
Molecular Weight: 390.511 g/mol	logS: -5.4822	SlogP: 4.3929	Reactive groups: 0

Topological Properties
Globularity: 0.05185	Sterimol/B1: 2.43684	Sterimol/B2: 3.79984	Sterimol/B3: 4.15571
Sterimol/B4: 6.6264	Sterimol/L: 21.3093

Surface and Volume Properties
Accessible surface: 668.858	Positive charged surface: 431.92	Negative charged surface: 236.938	Volume: 376.5
Hydrophobic surface: 589	Hydrophilic surface: 79.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.