MMsINC Database Search


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MMsINC code: MMs00673814

Type: Neutral
Formula: C₂₁H₂₂N₂OS

SMILES:

S=C(N1CCCC1)c1c2c(n(c1)CCOc1ccccc1)cccc2

InChI:

InChI=1/C21H22N2OS/c25-21(22-12-6-7-13-22)19-16-23(20-11-5-4-10-18(19)20)14-15-24-17-8-2-1-3-9-17/h1-5,8-11,16H,6-7,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7418 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -5.47793	SlogP: 4.758	Reactive groups: 0

Topological Properties
Globularity: 0.11541	Sterimol/B1: 2.76367	Sterimol/B2: 3.22633	Sterimol/B3: 5.67942
Sterimol/B4: 8.15727	Sterimol/L: 16.5863

Surface and Volume Properties
Accessible surface: 645.961	Positive charged surface: 387.393	Negative charged surface: 255.585	Volume: 352
Hydrophobic surface: 572.504	Hydrophilic surface: 73.457

Pharmacophoric Properties
Hydrogen bond donors: 0	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.