MMsINC Database Search


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MMsINC code: MMs01975896

Type: Neutral
Formula: C₁₂H₁₅NO₂S

SMILES:

S(CC(=O)C)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C12H15NO2S/c1-9-3-5-11(6-4-9)13-12(15)8-16-7-10(2)14/h3-6H,7-8H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1337 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -3.39148	SlogP: 2.25572	Reactive groups: 1

Topological Properties
Globularity: 0.0154657	Sterimol/B1: 2.36645	Sterimol/B2: 2.88324	Sterimol/B3: 2.93207
Sterimol/B4: 4.83028	Sterimol/L: 17.1918

Surface and Volume Properties
Accessible surface: 495.015	Positive charged surface: 304.037	Negative charged surface: 190.979	Volume: 231.75
Hydrophobic surface: 381.238	Hydrophilic surface: 113.777

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