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MMsINC code: MMs02138850

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(Cc1c[nH+]c(C)c([O-])c1CO)c1ncccc1

InChI:

InChI=1/C13H14N2O2S/c1-9-13(17)11(7-16)10(6-15-9)8-18-12-4-2-3-5-14-12/h2-6,16-17H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0629 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -1.92768	SlogP: 2.66532	Reactive groups: 0

Topological Properties
Globularity: 0.0713164	Sterimol/B1: 3.40093	Sterimol/B2: 3.60986	Sterimol/B3: 4.13431
Sterimol/B4: 5.34171	Sterimol/L: 15.3541

Surface and Volume Properties
Accessible surface: 484.541	Positive charged surface: 325.072	Negative charged surface: 159.469	Volume: 244.75
Hydrophobic surface: 319.94	Hydrophilic surface: 164.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.