MMsINC Database Search


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MMsINC code: MMs02776883

Type: Neutral
Formula: C₂₃H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)c1ccc(F)cc1)c1ccc(cc1)C

InChI:

InChI=1/C23H21FN2O4S/c1-16-6-12-22(13-7-16)31(29,30)26(21-10-8-19(24)9-11-21)15-23(28)25-20-5-3-4-18(14-20)17(2)27/h3-14H,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.976 kcal/mol

Physical Properties
Molecular Weight: 440.495 g/mol	logS: -6.1999	SlogP: 4.17072	Reactive groups: 0

Topological Properties
Globularity: 0.105164	Sterimol/B1: 2.81764	Sterimol/B2: 4.50425	Sterimol/B3: 4.61838
Sterimol/B4: 9.62754	Sterimol/L: 18.5393

Surface and Volume Properties
Accessible surface: 702.947	Positive charged surface: 372.103	Negative charged surface: 330.844	Volume: 395.25
Hydrophobic surface: 584.447	Hydrophilic surface: 118.5

Pharmacophoric Properties
Hydrogen bond donors: 1	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.