MMsINC Database Search


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MMsINC code: MMs00217263

Type: Neutral
Formula: C₁₉H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2)C)CCO)c1ccccc1F

InChI:

InChI=1/C19H19FN2O4S/c1-13-6-7-14-11-15(19(24)21-17(14)10-13)12-22(8-9-23)27(25,26)18-5-3-2-4-16(18)20/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)=57.9361 kcal/mol

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

Topological Properties
Globularity: 0.132456	Sterimol/B1: 2.75338	Sterimol/B2: 4.71411	Sterimol/B3: 5.06204
Sterimol/B4: 6.18718	Sterimol/L: 15.5198

Surface and Volume Properties
Accessible surface: 576.41	Positive charged surface: 360.551	Negative charged surface: 215.859	Volume: 339.875
Hydrophobic surface: 432.638	Hydrophilic surface: 143.772

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.