MMsINC Database Search


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MMsINC code: MMs01647870

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S(=O)(=O)(NC1CCCc2c1cccc2)c1cc2OCCOc2cc1

InChI:

InChI=1/C18H19NO4S/c20-24(21,14-8-9-17-18(12-14)23-11-10-22-17)19-16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,8-9,12,16,19H,3,5,7,10-11H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9204 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -4.14122	SlogP: 2.90917	Reactive groups: 0

Topological Properties
Globularity: 0.0940695	Sterimol/B1: 2.71863	Sterimol/B2: 4.53901	Sterimol/B3: 4.62272
Sterimol/B4: 5.47726	Sterimol/L: 16.2068

Surface and Volume Properties
Accessible surface: 556.009	Positive charged surface: 350.884	Negative charged surface: 205.124	Volume: 310.25
Hydrophobic surface: 462.165	Hydrophilic surface: 93.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.