MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00059752

Type: Neutral
Formula: C₁₆H₁₉NOS

SMILES:

s1cccc1C(=O)N(Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C16H19NOS/c1-16(2,3)17(12-13-8-5-4-6-9-13)15(18)14-10-7-11-19-14/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.45 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -3.98122	SlogP: 4.4554	Reactive groups: 0

Topological Properties
Globularity: 0.149816	Sterimol/B1: 2.37686	Sterimol/B2: 3.18358	Sterimol/B3: 4.29265
Sterimol/B4: 6.67008	Sterimol/L: 13.502

Surface and Volume Properties
Accessible surface: 467.041	Positive charged surface: 262.303	Negative charged surface: 204.738	Volume: 268.625
Hydrophobic surface: 397.816	Hydrophilic surface: 69.225

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.