MMsINC Database Search


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MMsINC code: MMs02129741

Type: Neutral
Formula: C₁₈H₁₉N₂S+

SMILES:

s1cccc1-c1[nH+]c2c(cccc2)c(N2CCCCC2)c1

InChI:

InChI=1/C18H18N2S/c1-4-10-20(11-5-1)17-13-16(18-9-6-12-21-18)19-15-8-3-2-7-14(15)17/h2-3,6-9,12-13H,1,4-5,10-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6558 kcal/mol

Physical Properties
Molecular Weight: 295.43 g/mol	logS: -4.64832	SlogP: 4.3727	Reactive groups: 0

Topological Properties
Globularity: 0.0803263	Sterimol/B1: 2.98592	Sterimol/B2: 3.15111	Sterimol/B3: 3.83477
Sterimol/B4: 8.27992	Sterimol/L: 14.815

Surface and Volume Properties
Accessible surface: 537.383	Positive charged surface: 332.412	Negative charged surface: 201.063	Volume: 295
Hydrophobic surface: 502.216	Hydrophilic surface: 35.167

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

MMs02129742
MAYBRIDGE-ZINC00088024