MMsINC Database Search


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MMsINC code: MMs00249697

Type: Neutral
Formula: C₁₉H₂₂FN₃O₅S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1F)c1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C19H22FN3O5S2/c1-21(2)29(25,26)15-7-9-16(10-8-15)30(27,28)23-13-11-22(12-14-23)19(24)17-5-3-4-6-18(17)20/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7583 kcal/mol

Physical Properties
Molecular Weight: 455.531 g/mol	logS: -3.4903	SlogP: 1.2227	Reactive groups: 0

Topological Properties
Globularity: 0.0621974	Sterimol/B1: 3.87276	Sterimol/B2: 4.18895	Sterimol/B3: 5.04737
Sterimol/B4: 5.07796	Sterimol/L: 19.0552

Surface and Volume Properties
Accessible surface: 667.845	Positive charged surface: 397.947	Negative charged surface: 269.898	Volume: 385.75
Hydrophobic surface: 528.506	Hydrophilic surface: 139.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.