MMsINC Database Search


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MMsINC code: MMs01703817

Type: Neutral
Formula: C₂₀H₁₇FO₅S

SMILES:

s1c2c(c(COC(=O)c3ccc(cc3)CO)c1C(OCC)=O)c(F)ccc2

InChI:

InChI=1/C20H17FO5S/c1-2-25-20(24)18-14(17-15(21)4-3-5-16(17)27-18)11-26-19(23)13-8-6-12(10-22)7-9-13/h3-9,22H,2,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4902 kcal/mol

Physical Properties
Molecular Weight: 388.415 g/mol	logS: -5.9628	SlogP: 4.5992	Reactive groups: 0

Topological Properties
Globularity: 0.112012	Sterimol/B1: 2.5098	Sterimol/B2: 3.11657	Sterimol/B3: 5.09231
Sterimol/B4: 11.8949	Sterimol/L: 15.4124

Surface and Volume Properties
Accessible surface: 654.368	Positive charged surface: 373.07	Negative charged surface: 275.897	Volume: 341.875
Hydrophobic surface: 506.446	Hydrophilic surface: 147.922

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