MMsINC Database Search


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MMsINC code: MMs01761250

Type: Neutral
Formula: C₁₉H₁₉NO₅S

SMILES:

S(=O)(=O)(c1c2c(n(C)c(C)c2C(OCC)=O)ccc1O)c1ccccc1

InChI:

InChI=1/C19H19NO5S/c1-4-25-19(22)16-12(2)20(3)14-10-11-15(21)18(17(14)16)26(23,24)13-8-6-5-7-9-13/h5-11,21H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.935 kcal/mol

Physical Properties
Molecular Weight: 373.429 g/mol	logS: -4.19372	SlogP: 3.56102	Reactive groups: 0

Topological Properties
Globularity: 0.267584	Sterimol/B1: 2.45834	Sterimol/B2: 2.62001	Sterimol/B3: 6.24557
Sterimol/B4: 10.5762	Sterimol/L: 13.2759

Surface and Volume Properties
Accessible surface: 574.903	Positive charged surface: 339.771	Negative charged surface: 230.946	Volume: 337.5
Hydrophobic surface: 467.242	Hydrophilic surface: 107.661

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.