MMsINC Database Search


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MMsINC code: MMs02808036

Type: Neutral
Formula: C₁₅H₂₃NO₃S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(OCC)cc1

InChI:

InChI=1/C15H23NO3S/c1-4-19-14-5-7-15(8-6-14)20(17,18)16-10-12(2)9-13(3)11-16/h5-8,12-13H,4,9-11H2,1-3H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4726 kcal/mol

Physical Properties
Molecular Weight: 297.419 g/mol	logS: -2.83372	SlogP: 2.7519	Reactive groups: 0

Topological Properties
Globularity: 0.0749826	Sterimol/B1: 2.77527	Sterimol/B2: 4.31449	Sterimol/B3: 4.5022
Sterimol/B4: 5.24279	Sterimol/L: 16.0479

Surface and Volume Properties
Accessible surface: 532.985	Positive charged surface: 358.204	Negative charged surface: 174.781	Volume: 288.375
Hydrophobic surface: 418.911	Hydrophilic surface: 114.074

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.