MMsINC Database Search


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MMsINC code: MMs00212327

Type: Neutral
Formula: C₁₉H₂₀FN₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(F)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H20FN3O4S/c1-14(24)21-17-6-8-18(9-7-17)28(26,27)23-12-10-22(11-13-23)19(25)15-2-4-16(20)5-3-15/h2-9H,10-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.98 kcal/mol

Physical Properties
Molecular Weight: 405.45 g/mol	logS: -3.78619	SlogP: 1.9308	Reactive groups: 0

Topological Properties
Globularity: 0.0767706	Sterimol/B1: 3.37963	Sterimol/B2: 3.64875	Sterimol/B3: 4.97637
Sterimol/B4: 7.12935	Sterimol/L: 18.3071

Surface and Volume Properties
Accessible surface: 634.951	Positive charged surface: 360.326	Negative charged surface: 274.625	Volume: 352
Hydrophobic surface: 498.204	Hydrophilic surface: 136.747

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.