MMsINC Database Search


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MMsINC code: MMs02776273

Type: Neutral
Formula: C₂₂H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)c1ccc(cc1)C(=O)Nc1ccc(F)cc1)C

InChI:

InChI=1/C22H21FN2O3S/c1-16-5-3-4-6-18(16)15-25(29(2,27)28)21-13-7-17(8-14-21)22(26)24-20-11-9-19(23)10-12-20/h3-14H,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.395 kcal/mol

Physical Properties
Molecular Weight: 412.485 g/mol	logS: -5.80523	SlogP: 4.61902	Reactive groups: 0

Topological Properties
Globularity: 0.0579494	Sterimol/B1: 2.44145	Sterimol/B2: 3.05879	Sterimol/B3: 4.50523
Sterimol/B4: 7.06975	Sterimol/L: 19.6438

Surface and Volume Properties
Accessible surface: 630.801	Positive charged surface: 321.7	Negative charged surface: 309.101	Volume: 375.25
Hydrophobic surface: 531.566	Hydrophilic surface: 99.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.