MMsINC Database Search


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MMsINC code: MMs02742970

Type: Neutral
Formula: C₂₃H₂₀FN₃O₄S

SMILES:

S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)Cc1cccnc1)c1ccc(F)cc1

InChI:

InChI=1/C23H20FN3O4S/c1-31-20-6-9-22-17(12-20)11-18(23(28)26-22)15-27(14-16-3-2-10-25-13-16)32(29,30)21-7-4-19(24)5-8-21/h2-13H,14-15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5332 kcal/mol

Physical Properties
Molecular Weight: 453.494 g/mol	logS: -4.7878	SlogP: 3.7223	Reactive groups: 0

Topological Properties
Globularity: 0.0807249	Sterimol/B1: 3.89466	Sterimol/B2: 3.91934	Sterimol/B3: 4.25405
Sterimol/B4: 6.13614	Sterimol/L: 18.623

Surface and Volume Properties
Accessible surface: 638.539	Positive charged surface: 387.877	Negative charged surface: 250.662	Volume: 397
Hydrophobic surface: 507.09	Hydrophilic surface: 131.449

Pharmacophoric Properties
Hydrogen bond donors: 1	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.