MMsINC Database Search


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MMsINC code: MMs00898276

Type: Neutral
Formula: C₂₄H₂₀FN₃OS

SMILES:

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

InChI:

InChI=1/C24H20FN3OS/c1-17-7-9-18(10-8-17)22-15-28(21-5-3-2-4-6-21)24(27-22)30-16-23(29)26-20-13-11-19(25)12-14-20/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)=114.131 kcal/mol

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

Topological Properties
Globularity: 0.0229194	Sterimol/B1: 2.36764	Sterimol/B2: 2.95448	Sterimol/B3: 3.37915
Sterimol/B4: 12.901	Sterimol/L: 19.7432

Surface and Volume Properties
Accessible surface: 719.943	Positive charged surface: 387.016	Negative charged surface: 332.928	Volume: 395.25
Hydrophobic surface: 632.991	Hydrophilic surface: 86.952

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.