MMsINC Database Search


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MMsINC code: MMs00873477

Type: Neutral
Formula: C₁₆H₁₉N₂S+

SMILES:

s1cccc1-c1[nH+]c2c(n1CCCCC)cccc2

InChI:

InChI=1/C16H18N2S/c1-2-3-6-11-18-14-9-5-4-8-13(14)17-16(18)15-10-7-12-19-15/h4-5,7-10,12H,2-3,6,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2045 kcal/mol

Physical Properties
Molecular Weight: 271.408 g/mol	logS: -5.54183	SlogP: 4.6405	Reactive groups: 0

Topological Properties
Globularity: 0.0656897	Sterimol/B1: 3.13642	Sterimol/B2: 3.34434	Sterimol/B3: 5.27884
Sterimol/B4: 7.74347	Sterimol/L: 13.9905

Surface and Volume Properties
Accessible surface: 528.784	Positive charged surface: 336.728	Negative charged surface: 192.055	Volume: 278.875
Hydrophobic surface: 462.231	Hydrophilic surface: 66.553

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00873478
CHEMDIV-ZINC02304328