MMsINC Database Search


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MMsINC code: MMs00085867

Type: Neutral
Formula: C₁₆H₁₉NO₄S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1cc(OC)ccc1OC

InChI:

InChI=1/C16H19NO4S/c1-12(13-7-5-4-6-8-13)17-22(18,19)16-11-14(20-2)9-10-15(16)21-3/h4-12,17H,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.886 kcal/mol

Physical Properties
Molecular Weight: 321.397 g/mol	logS: -3.41873	SlogP: 2.8388	Reactive groups: 0

Topological Properties
Globularity: 0.0740368	Sterimol/B1: 2.20972	Sterimol/B2: 4.55618	Sterimol/B3: 4.75742
Sterimol/B4: 5.75555	Sterimol/L: 16.6812

Surface and Volume Properties
Accessible surface: 531.788	Positive charged surface: 322.677	Negative charged surface: 209.111	Volume: 294.5
Hydrophobic surface: 432.035	Hydrophilic surface: 99.753

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