MMsINC Database Search


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MMsINC code: MMs00714950

Type: Neutral
Formula: C₂₀H₂₂F₂N₂O₂S

SMILES:

S(CCC(=O)NCc1ccc(F)cc1)CCC(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C20H22F2N2O2S/c21-17-5-1-15(2-6-17)13-23-19(25)9-11-27-12-10-20(26)24-14-16-3-7-18(22)8-4-16/h1-8H,9-14H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1895 kcal/mol

Physical Properties
Molecular Weight: 392.47 g/mol	logS: -4.81716	SlogP: 3.9436	Reactive groups: 0

Topological Properties
Globularity: 0.0225669	Sterimol/B1: 2.42106	Sterimol/B2: 3.30643	Sterimol/B3: 3.69881
Sterimol/B4: 4.8228	Sterimol/L: 25.1206

Surface and Volume Properties
Accessible surface: 715.057	Positive charged surface: 424.802	Negative charged surface: 290.255	Volume: 364.5
Hydrophobic surface: 578.424	Hydrophilic surface: 136.633

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.