MMsINC Database Search


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MMsINC code: MMs01496360

Type: Neutral
Formula: C₂₀H₂₂FNO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(OCCOc2ccc(cc2)C)=O)c(F)cc1

InChI:

InChI=1/C20H22FNO6S/c1-15-2-4-16(5-3-15)27-12-13-28-20(23)18-14-17(6-7-19(18)21)29(24,25)22-8-10-26-11-9-22/h2-7,14H,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2827 kcal/mol

Physical Properties
Molecular Weight: 423.461 g/mol	logS: -4.58527	SlogP: 2.39082	Reactive groups: 0

Topological Properties
Globularity: 0.0765975	Sterimol/B1: 2.96046	Sterimol/B2: 3.65431	Sterimol/B3: 4.10853
Sterimol/B4: 9.12221	Sterimol/L: 17.5679

Surface and Volume Properties
Accessible surface: 699.133	Positive charged surface: 444.348	Negative charged surface: 254.785	Volume: 370.125
Hydrophobic surface: 591.702	Hydrophilic surface: 107.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.