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MMsINC code: MMs02138852

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(Cc1c[nH+]c(C)c([O-])c1CO)c1ccccc1N

InChI:

InChI=1/C14H16N2O2S/c1-9-14(18)11(7-17)10(6-16-9)8-19-13-5-3-2-4-12(13)15/h2-6,17-18H,7-8,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5138 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -2.59544	SlogP: 2.85252	Reactive groups: 0

Topological Properties
Globularity: 0.118105	Sterimol/B1: 3.30822	Sterimol/B2: 4.00173	Sterimol/B3: 4.57393
Sterimol/B4: 5.33984	Sterimol/L: 15.4067

Surface and Volume Properties
Accessible surface: 497.331	Positive charged surface: 326.355	Negative charged surface: 170.976	Volume: 258.875
Hydrophobic surface: 300.084	Hydrophilic surface: 197.247

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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: no related molecules available.