MMsINC Database Search


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MMsINC code: MMs01706168

Type: Neutral
Formula: C₂₁H₁₉FO₅S

SMILES:

s1c2c(c(COC)c1C(OCC(=O)c1ccc(OCC)cc1)=O)c(F)ccc2

InChI:

InChI=1/C21H19FO5S/c1-3-26-14-9-7-13(8-10-14)17(23)12-27-21(24)20-15(11-25-2)19-16(22)5-4-6-18(19)28-20/h4-10H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1918 kcal/mol

Physical Properties
Molecular Weight: 402.442 g/mol	logS: -6.30798	SlogP: 4.8916	Reactive groups: 0

Topological Properties
Globularity: 0.00881575	Sterimol/B1: 2.4548	Sterimol/B2: 3.32669	Sterimol/B3: 4.83646
Sterimol/B4: 6.07258	Sterimol/L: 21.3136

Surface and Volume Properties
Accessible surface: 681.449	Positive charged surface: 414.485	Negative charged surface: 262.119	Volume: 361.5
Hydrophobic surface: 574.158	Hydrophilic surface: 107.291

Pharmacophoric Properties
Hydrogen bond donors: 0	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.