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MMsINC code: MMs02495218

Type: Neutral
Formula: C₁₆H₁₉NOS

SMILES:

s1c2c(cc1)C(OCCN(CC2)C)c1ccccc1

InChI:

InChI=1/C16H19NOS/c1-17-9-7-15-14(8-12-19-15)16(18-11-10-17)13-5-3-2-4-6-13/h2-6,8,12,16H,7,9-11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5545 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -3.15741	SlogP: 3.43747	Reactive groups: 0

Topological Properties
Globularity: 0.15831	Sterimol/B1: 3.01706	Sterimol/B2: 3.61925	Sterimol/B3: 4.28097
Sterimol/B4: 6.10875	Sterimol/L: 14.3715

Surface and Volume Properties
Accessible surface: 482.976	Positive charged surface: 328.511	Negative charged surface: 154.464	Volume: 273.75
Hydrophobic surface: 479.34	Hydrophilic surface: 3.636

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

MMs02495219
NCID-ZINC05759113