MMsINC Database Search


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MMsINC code: MMs00534213

Type: Neutral
Formula: C₂₂H₂₀FNO₂S

SMILES:

S(Cc1ccc(F)cc1)c1ccccc1C(=O)NCCOc1ccccc1

InChI:

InChI=1/C22H20FNO2S/c23-18-12-10-17(11-13-18)16-27-21-9-5-4-8-20(21)22(25)24-14-15-26-19-6-2-1-3-7-19/h1-13H,14-16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.92 kcal/mol

Physical Properties
Molecular Weight: 381.471 g/mol	logS: -6.46001	SlogP: 5.1932	Reactive groups: 0

Topological Properties
Globularity: 0.0458149	Sterimol/B1: 3.48191	Sterimol/B2: 3.90594	Sterimol/B3: 4.3595
Sterimol/B4: 6.71229	Sterimol/L: 20.6745

Surface and Volume Properties
Accessible surface: 678.348	Positive charged surface: 378.699	Negative charged surface: 299.649	Volume: 364.875
Hydrophobic surface: 620.205	Hydrophilic surface: 58.143

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.