MMsINC Database Search


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MMsINC code: MMs03562863

Type: Neutral
Formula: C₁₆H₁₉NO₅S

SMILES:

S(=O)(=O)(NCC(O)c1ccccc1)c1cc(OC)ccc1OC

InChI:

InChI=1/C16H19NO5S/c1-21-13-8-9-15(22-2)16(10-13)23(19,20)17-11-14(18)12-6-4-3-5-7-12/h3-10,14,17-18H,11H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5345 kcal/mol

Physical Properties
Molecular Weight: 337.396 g/mol	logS: -2.88898	SlogP: 1.8112	Reactive groups: 0

Topological Properties
Globularity: 0.0986215	Sterimol/B1: 3.03929	Sterimol/B2: 3.24211	Sterimol/B3: 4.80435
Sterimol/B4: 6.25766	Sterimol/L: 16.0496

Surface and Volume Properties
Accessible surface: 550.262	Positive charged surface: 344.404	Negative charged surface: 205.858	Volume: 303.75
Hydrophobic surface: 421.153	Hydrophilic surface: 129.109

Pharmacophoric Properties
Hydrogen bond donors: 2	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.