MMsINC Database Search


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MMsINC code: MMs01674758

Type: Neutral
Formula: C₁₄H₂₃NO₂S

SMILES:

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

InChI:

InChI=1/C14H23NO2S/c1-5-11(3)13-7-9-14(10-8-13)18(16,17)15-12(4)6-2/h7-12,15H,5-6H2,1-4H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9741 kcal/mol

Physical Properties
Molecular Weight: 269.409 g/mol	logS: -4.09863	SlogP: 3.2769	Reactive groups: 0

Topological Properties
Globularity: 0.125569	Sterimol/B1: 2.77924	Sterimol/B2: 3.48732	Sterimol/B3: 4.03325
Sterimol/B4: 6.32933	Sterimol/L: 13.9896

Surface and Volume Properties
Accessible surface: 501.569	Positive charged surface: 316.061	Negative charged surface: 185.508	Volume: 273.5
Hydrophobic surface: 346.03	Hydrophilic surface: 155.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.