MMsINC Database Search


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MMsINC code: MMs01263104

Type: Neutral
Formula: C₁₄H₁₅NOS

SMILES:

s1ccc(C)c1C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C14H15NOS/c1-10-8-9-17-13(10)14(16)15-11(2)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6001 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -3.59326	SlogP: 3.64302	Reactive groups: 0

Topological Properties
Globularity: 0.0773336	Sterimol/B1: 2.55589	Sterimol/B2: 2.6851	Sterimol/B3: 4.45239
Sterimol/B4: 6.06661	Sterimol/L: 14.2149

Surface and Volume Properties
Accessible surface: 479.063	Positive charged surface: 249.261	Negative charged surface: 229.802	Volume: 243.125
Hydrophobic surface: 435.625	Hydrophilic surface: 43.438

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