MMsINC Database Search


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MMsINC code: MMs01674757

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9523 kcal/mol

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

Topological Properties
Globularity: 0.118924	Sterimol/B1: 3.29767	Sterimol/B2: 4.37178	Sterimol/B3: 4.50695
Sterimol/B4: 4.59688	Sterimol/L: 14.7952

Surface and Volume Properties
Accessible surface: 500.666	Positive charged surface: 317.247	Negative charged surface: 183.419	Volume: 273.875
Hydrophobic surface: 348.044	Hydrophilic surface: 152.622

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.