MMsINC Database Search


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MMsINC code: MMs01313612

Type: Neutral
Formula: C₁₅H₁₆N₂O₂S

SMILES:

S(CC(=O)NC(C)c1ccccc1)c1[n+]([O-])cccc1

InChI:

InChI=1/C15H16N2O2S/c1-12(13-7-3-2-4-8-13)16-14(18)11-20-15-9-5-6-10-17(15)19/h2-10,12H,11H2,1H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9116 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -4.06037	SlogP: 2.385	Reactive groups: 0

Topological Properties
Globularity: 0.0394518	Sterimol/B1: 2.21138	Sterimol/B2: 2.37515	Sterimol/B3: 4.57884
Sterimol/B4: 6.32878	Sterimol/L: 16.7166

Surface and Volume Properties
Accessible surface: 536.693	Positive charged surface: 276.153	Negative charged surface: 260.54	Volume: 273.625
Hydrophobic surface: 412.191	Hydrophilic surface: 124.502

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.