MMsINC Database Search


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MMsINC code: MMs00950775

Type: Neutral
Formula: C₂₄H₂₀FN₃O₃S

SMILES:

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

InChI:

InChI=1/C24H20FN3O3S/c1-17-7-13-21(14-8-17)28-15-22(18-5-3-2-4-6-18)27-24(28)32(30,31)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)=116.601 kcal/mol

Physical Properties
Molecular Weight: 449.506 g/mol	logS: -7.60991	SlogP: 4.39922	Reactive groups: 0

Topological Properties
Globularity: 0.0399067	Sterimol/B1: 2.26181	Sterimol/B2: 2.72729	Sterimol/B3: 4.53404
Sterimol/B4: 12.1243	Sterimol/L: 19.7677

Surface and Volume Properties
Accessible surface: 723.898	Positive charged surface: 375.186	Negative charged surface: 348.712	Volume: 405.625
Hydrophobic surface: 619.186	Hydrophilic surface: 104.712

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.