MMsINC Database Search


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MMsINC code: MMs00898285

Type: Neutral
Formula: C₂₄H₂₀FN₃OS

SMILES:

S(CC(=O)Nc1ccc(F)cc1)c1nc(cn1-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C24H20FN3OS/c1-17-7-13-21(14-8-17)28-15-22(18-5-3-2-4-6-18)27-24(28)30-16-23(29)26-20-11-9-19(25)10-12-20/h2-15H,16H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.982 kcal/mol

Physical Properties
Molecular Weight: 417.508 g/mol	logS: -8.49062	SlogP: 5.71762	Reactive groups: 0

Topological Properties
Globularity: 0.0253242	Sterimol/B1: 2.02848	Sterimol/B2: 3.0898	Sterimol/B3: 3.23717
Sterimol/B4: 14.1149	Sterimol/L: 18.4067

Surface and Volume Properties
Accessible surface: 722.411	Positive charged surface: 390.167	Negative charged surface: 332.244	Volume: 392.25
Hydrophobic surface: 632.756	Hydrophilic surface: 89.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.