MMsINC Database Search


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MMsINC code: MMs00600728

Type: Neutral
Formula: C₁₂H₁₅NO₂S

SMILES:

S(C(CC(=O)Nc1ccccc1)C)C(=O)C

InChI:

InChI=1/C12H15NO2S/c1-9(16-10(2)14)8-12(15)13-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,13,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4286 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -3.18265	SlogP: 2.6834	Reactive groups: 0

Topological Properties
Globularity: 0.030719	Sterimol/B1: 2.37659	Sterimol/B2: 2.7493	Sterimol/B3: 3.07629
Sterimol/B4: 6.57507	Sterimol/L: 14.4604

Surface and Volume Properties
Accessible surface: 470.565	Positive charged surface: 280.818	Negative charged surface: 189.748	Volume: 228.375
Hydrophobic surface: 363.662	Hydrophilic surface: 106.903

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.