MMsINC Database Search


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MMsINC code: MMs01233971

Type: Neutral
Formula: C₁₅H₂₃NO₃S

SMILES:

S(=O)(=O)(NC1CCCCCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C15H23NO3S/c1-2-19-14-9-11-15(12-10-14)20(17,18)16-13-7-5-3-4-6-8-13/h9-13,16H,2-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6067 kcal/mol

Physical Properties
Molecular Weight: 297.419 g/mol	logS: -3.58681	SlogP: 3.0864	Reactive groups: 0

Topological Properties
Globularity: 0.125383	Sterimol/B1: 2.94863	Sterimol/B2: 3.98982	Sterimol/B3: 4.02036
Sterimol/B4: 7.50376	Sterimol/L: 14.2851

Surface and Volume Properties
Accessible surface: 529.204	Positive charged surface: 352.127	Negative charged surface: 177.077	Volume: 288.125
Hydrophobic surface: 424.672	Hydrophilic surface: 104.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.