MMsINC Database Search


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MMsINC code: MMs01838776

Type: Neutral
Formula: C₂₂H₂₀FNO₂S

SMILES:

S(Cc1ccccc1)c1ccccc1C(=O)NCCOc1ccc(F)cc1

InChI:

InChI=1/C22H20FNO2S/c23-18-10-12-19(13-11-18)26-15-14-24-22(25)20-8-4-5-9-21(20)27-16-17-6-2-1-3-7-17/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)=101.128 kcal/mol

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

Topological Properties
Globularity: 0.045984	Sterimol/B1: 2.26905	Sterimol/B2: 3.59491	Sterimol/B3: 3.79016
Sterimol/B4: 8.61082	Sterimol/L: 20.7445

Surface and Volume Properties
Accessible surface: 682.347	Positive charged surface: 382.069	Negative charged surface: 300.278	Volume: 363.875
Hydrophobic surface: 625.489	Hydrophilic surface: 56.858

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.