MMsINC Database Search


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MMsINC code: MMs01663573

Type: Neutral
Formula: C₂₀H₂₂FNO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(OCCOc1ccccc1F)=O

InChI:

InChI=1/C20H22FNO5S/c21-18-9-2-3-10-19(18)26-13-14-27-20(23)16-7-6-8-17(15-16)28(24,25)22-11-4-1-5-12-22/h2-3,6-10,15H,1,4-5,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9755 kcal/mol

Physical Properties
Molecular Weight: 407.462 g/mol	logS: -4.57402	SlogP: 3.2361	Reactive groups: 0

Topological Properties
Globularity: 0.0364333	Sterimol/B1: 2.3051	Sterimol/B2: 4.00393	Sterimol/B3: 5.02222
Sterimol/B4: 5.57551	Sterimol/L: 20.8618

Surface and Volume Properties
Accessible surface: 677.894	Positive charged surface: 412.984	Negative charged surface: 264.911	Volume: 362.5
Hydrophobic surface: 583.699	Hydrophilic surface: 94.195

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.