MMsINC Database Search


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MMsINC code: MMs00306848

Type: Neutral
Formula: C₁₈H₂₂N₂S

SMILES:

s1cccc1/C(=N\c1ccccc1C)/NC1CCCCC1

InChI:

InChI=1/C18H22N2S/c1-14-8-5-6-11-16(14)20-18(17-12-7-13-21-17)19-15-9-3-2-4-10-15/h5-8,11-13,15H,2-4,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2856 kcal/mol

Physical Properties
Molecular Weight: 298.454 g/mol	logS: -4.88792	SlogP: 5.05712	Reactive groups: 0

Topological Properties
Globularity: 0.134221	Sterimol/B1: 2.23924	Sterimol/B2: 2.31855	Sterimol/B3: 5.37964
Sterimol/B4: 8.903	Sterimol/L: 14.0488

Surface and Volume Properties
Accessible surface: 541.922	Positive charged surface: 359.311	Negative charged surface: 182.611	Volume: 305
Hydrophobic surface: 530.097	Hydrophilic surface: 11.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.