MMsINC Database Search


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MMsINC code: MMs00903254

Type: Neutral
Formula: C₂₂H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1F)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C22H21FN2O4S/c1-2-29-19-11-9-18(10-12-19)25-22(26)17-8-13-20(23)21(14-17)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)=62.3387 kcal/mol

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

Topological Properties
Globularity: 0.0488566	Sterimol/B1: 2.72183	Sterimol/B2: 4.53042	Sterimol/B3: 5.35106
Sterimol/B4: 6.41029	Sterimol/L: 22.8769

Surface and Volume Properties
Accessible surface: 704.5	Positive charged surface: 382.922	Negative charged surface: 321.578	Volume: 384.25
Hydrophobic surface: 552.392	Hydrophilic surface: 152.108

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.