MMsINC Database Search


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MMsINC code: MMs01666515

Type: Neutral
Formula: C₂₁H₂₄FNO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(OCCOc1ccccc1F)=O

InChI:

InChI=1/C21H24FNO5S/c1-16-9-10-17(15-20(16)29(25,26)23-11-5-2-6-12-23)21(24)28-14-13-27-19-8-4-3-7-18(19)22/h3-4,7-10,15H,2,5-6,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.651 kcal/mol

Physical Properties
Molecular Weight: 421.489 g/mol	logS: -4.73449	SlogP: 3.54452	Reactive groups: 0

Topological Properties
Globularity: 0.0361815	Sterimol/B1: 2.47516	Sterimol/B2: 3.65169	Sterimol/B3: 4.05704
Sterimol/B4: 7.02499	Sterimol/L: 20.9856

Surface and Volume Properties
Accessible surface: 685.495	Positive charged surface: 417.011	Negative charged surface: 268.484	Volume: 378.875
Hydrophobic surface: 594.275	Hydrophilic surface: 91.22

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.