MMsINC Database Search


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MMsINC code: MMs00903364

Type: Neutral
Formula: C₂₂H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(C(=O)Nc2ccc(OCC)cc2)c(F)cc1

InChI:

InChI=1/C22H21FN2O4S/c1-2-29-18-10-8-17(9-11-18)25-22(26)20-14-19(12-13-21(20)23)30(27,28)24-15-16-6-4-3-5-7-16/h3-14,24H,2,15H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1848 kcal/mol

Physical Properties
Molecular Weight: 428.484 g/mol	logS: -5.63332	SlogP: 4.2216	Reactive groups: 0

Topological Properties
Globularity: 0.0572529	Sterimol/B1: 3.49987	Sterimol/B2: 3.9582	Sterimol/B3: 4.98898
Sterimol/B4: 7.46829	Sterimol/L: 21.1602

Surface and Volume Properties
Accessible surface: 712.506	Positive charged surface: 391.137	Negative charged surface: 321.369	Volume: 383.125
Hydrophobic surface: 561.945	Hydrophilic surface: 150.561

Pharmacophoric Properties
Hydrogen bond donors: 2	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.