MMsINC Database Search


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MMsINC code: MMs02147219

Type: Neutral
Formula: C₁₁H₁₇NO₂S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C11H17NO2S/c1-9-5-7-10(8-6-9)15(13,14)12-11(2,3)4/h5-8,12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8879 kcal/mol

Physical Properties
Molecular Weight: 227.328 g/mol	logS: -2.67841	SlogP: 2.07182	Reactive groups: 0

Topological Properties
Globularity: 0.176899	Sterimol/B1: 2.79305	Sterimol/B2: 3.37162	Sterimol/B3: 4.66331
Sterimol/B4: 5.33024	Sterimol/L: 12.3351

Surface and Volume Properties
Accessible surface: 421.461	Positive charged surface: 251.932	Negative charged surface: 169.529	Volume: 219.875
Hydrophobic surface: 305.702	Hydrophilic surface: 115.759

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.