MMsINC Database Search


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MMsINC code: MMs01415434

Type: Neutral
Formula: C₂₂H₁₉FN₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(OCC(=O)Nc1cc(F)ccc1C)=O

InChI:

InChI=1/C22H19FN2O5S/c1-15-7-10-17(23)13-20(15)24-21(26)14-30-22(27)16-8-11-19(12-9-16)31(28,29)25-18-5-3-2-4-6-18/h2-13,25H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0651 kcal/mol

Physical Properties
Molecular Weight: 442.467 g/mol	logS: -5.88033	SlogP: 3.73042	Reactive groups: 0

Topological Properties
Globularity: 0.0584576	Sterimol/B1: 2.68417	Sterimol/B2: 4.79751	Sterimol/B3: 5.19422
Sterimol/B4: 6.92559	Sterimol/L: 20.1648

Surface and Volume Properties
Accessible surface: 703.944	Positive charged surface: 372.339	Negative charged surface: 331.605	Volume: 386.75
Hydrophobic surface: 548.462	Hydrophilic surface: 155.482

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.