MMsINC Database Search


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MMsINC code: MMs02522717

Type: Neutral
Formula: C₁₅H₂₃NO₃S

SMILES:

S(=O)(=O)(NC1CCCCC1C)c1cc(ccc1OC)C

InChI:

InChI=1/C15H23NO3S/c1-11-8-9-14(19-3)15(10-11)20(17,18)16-13-7-5-4-6-12(13)2/h8-10,12-13,16H,4-7H2,1-3H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2623 kcal/mol

Physical Properties
Molecular Weight: 297.419 g/mol	logS: -3.42007	SlogP: 2.86062	Reactive groups: 0

Topological Properties
Globularity: 0.222703	Sterimol/B1: 2.5855	Sterimol/B2: 4.10453	Sterimol/B3: 5.03658
Sterimol/B4: 6.66722	Sterimol/L: 13.6269

Surface and Volume Properties
Accessible surface: 502.258	Positive charged surface: 334.304	Negative charged surface: 167.954	Volume: 284.125
Hydrophobic surface: 417.502	Hydrophilic surface: 84.756

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.