MMsINC Database Search


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MMsINC code: MMs00092769

Type: Neutral
Formula: C₁₆H₂₀NS+

SMILES:

s1cccc1C([NH2+]Cc1ccccc1)(CC=C)C

InChI:

InChI=1/C16H19NS/c1-3-11-16(2,15-10-7-12-18-15)17-13-14-8-5-4-6-9-14/h3-10,12,17H,1,11,13H2,2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.918 kcal/mol

Physical Properties
Molecular Weight: 258.409 g/mol	logS: -3.69437	SlogP: 3.8809	Reactive groups: 0

Topological Properties
Globularity: 0.181446	Sterimol/B1: 2.03848	Sterimol/B2: 3.78151	Sterimol/B3: 6.14243
Sterimol/B4: 6.4031	Sterimol/L: 14.1846

Surface and Volume Properties
Accessible surface: 517.362	Positive charged surface: 286.755	Negative charged surface: 230.607	Volume: 278.75
Hydrophobic surface: 448.754	Hydrophilic surface: 68.608

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00092770
ASINEX-ZINC00209319