MMsINC Database Search


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MMsINC code: MMs03173987

Type: Neutral
Formula: C₁₇H₁₉NO₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OC)=O)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C17H19NO5S/c1-4-23-16-10-9-13(11-12(16)2)24(20,21)18-15-8-6-5-7-14(15)17(19)22-3/h5-11,18H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0137 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -3.96651	SlogP: 2.98112	Reactive groups: 0

Topological Properties
Globularity: 0.215566	Sterimol/B1: 3.4314	Sterimol/B2: 4.20802	Sterimol/B3: 6.67295
Sterimol/B4: 6.73792	Sterimol/L: 14.0963

Surface and Volume Properties
Accessible surface: 584.452	Positive charged surface: 376.187	Negative charged surface: 208.265	Volume: 316.125
Hydrophobic surface: 462.583	Hydrophilic surface: 121.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.