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MMsINC code: MMs01251378

Type: Neutral
Formula: C₁₈H₂₁N₂S+

SMILES:

s1cccc1C([NH+]1CCCC1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H20N2S/c1-13-17(14-7-2-3-8-15(14)19-13)18(16-9-6-12-21-16)20-10-4-5-11-20/h2-3,6-9,12,18-19H,4-5,10-11H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1005 kcal/mol

Physical Properties
Molecular Weight: 297.446 g/mol	logS: -3.96218	SlogP: 3.40142	Reactive groups: 0

Topological Properties
Globularity: 0.368492	Sterimol/B1: 2.25862	Sterimol/B2: 4.87233	Sterimol/B3: 6.80086
Sterimol/B4: 7.49083	Sterimol/L: 13.1848

Surface and Volume Properties
Accessible surface: 527.59	Positive charged surface: 334.24	Negative charged surface: 190.917	Volume: 306.125
Hydrophobic surface: 490.281	Hydrophilic surface: 37.309

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01251379
ENAMINE-ZINC02487965