MMsINC Database Search


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MMsINC code: MMs00217264

Type: Neutral
Formula: C₁₉H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2)C)CCO)c1ccc(F)cc1

InChI:

InChI=1/C19H19FN2O4S/c1-13-2-3-14-11-15(19(24)21-18(14)10-13)12-22(8-9-23)27(25,26)17-6-4-16(20)5-7-17/h2-7,10-11,23H,8-9,12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4128 kcal/mol

Physical Properties
Molecular Weight: 390.435 g/mol	logS: -4.49904	SlogP: 2.15282	Reactive groups: 0

Topological Properties
Globularity: 0.139049	Sterimol/B1: 3.39994	Sterimol/B2: 3.90496	Sterimol/B3: 4.74418
Sterimol/B4: 6.57808	Sterimol/L: 15.5933

Surface and Volume Properties
Accessible surface: 567.138	Positive charged surface: 331.205	Negative charged surface: 235.933	Volume: 338.875
Hydrophobic surface: 417.007	Hydrophilic surface: 150.131

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.