MMsINC Database Search


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MMsINC code: MMs00332097

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S=C(N1CCN(CC1)C(=O)C)c1ccc(O)cc1

InChI:

InChI=1/C13H16N2O2S/c1-10(16)14-6-8-15(9-7-14)13(18)11-2-4-12(17)5-3-11/h2-5,17H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.284 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -2.75775	SlogP: 1.2318	Reactive groups: 0

Topological Properties
Globularity: 0.0788501	Sterimol/B1: 1.969	Sterimol/B2: 2.76173	Sterimol/B3: 3.48664
Sterimol/B4: 7.62856	Sterimol/L: 13.8625

Surface and Volume Properties
Accessible surface: 471.469	Positive charged surface: 289.06	Negative charged surface: 182.409	Volume: 249.5
Hydrophobic surface: 322.879	Hydrophilic surface: 148.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.