MMsINC Database Search


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MMsINC code: MMs00211531

Type: Neutral
Formula: C₁₉H₂₂FN₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1cc(F)ccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H22FN3O3S/c1-15(24)21-18-5-7-19(8-6-18)27(25,26)23-11-9-22(10-12-23)14-16-3-2-4-17(20)13-16/h2-8,13H,9-12,14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7594 kcal/mol

Physical Properties
Molecular Weight: 391.467 g/mol	logS: -3.6175	SlogP: 2.557	Reactive groups: 0

Topological Properties
Globularity: 0.0715183	Sterimol/B1: 3.3281	Sterimol/B2: 3.49194	Sterimol/B3: 4.98802
Sterimol/B4: 6.97085	Sterimol/L: 18.5997

Surface and Volume Properties
Accessible surface: 638.721	Positive charged surface: 383.929	Negative charged surface: 254.792	Volume: 352.375
Hydrophobic surface: 525.298	Hydrophilic surface: 113.423

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

MMs00211532
ASINEX-ZINC00897039