MMsINC Database Search


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MMsINC code: MMs00998142

Type: Neutral
Formula: C₂₀H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCc1cccnc1)c1ccc(F)cc1

InChI:

InChI=1/C20H18FN3O3S/c21-18-7-9-19(10-8-18)28(26,27)24-14-15-3-5-17(6-4-15)20(25)23-13-16-2-1-11-22-12-16/h1-12,24H,13-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6625 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -3.94163	SlogP: 3.162	Reactive groups: 0

Topological Properties
Globularity: 0.0423631	Sterimol/B1: 3.18431	Sterimol/B2: 3.32028	Sterimol/B3: 4.78871
Sterimol/B4: 6.09954	Sterimol/L: 20.6451

Surface and Volume Properties
Accessible surface: 666.038	Positive charged surface: 366.674	Negative charged surface: 299.364	Volume: 356.375
Hydrophobic surface: 518.411	Hydrophilic surface: 147.627

Pharmacophoric Properties
Hydrogen bond donors: 2	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.