MMsINC Database Search


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MMsINC code: MMs00208076

Type: Neutral
Formula: C₂₁H₂₀FN₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1ccc(F)cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H20FN3O3S/c1-16-5-11-20(12-6-16)29(27,28)25(19-9-7-17(22)8-10-19)15-21(26)24-14-18-4-2-3-13-23-18/h2-13H,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2029 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -4.72645	SlogP: 3.30722	Reactive groups: 0

Topological Properties
Globularity: 0.0851599	Sterimol/B1: 2.23725	Sterimol/B2: 3.2948	Sterimol/B3: 5.10379
Sterimol/B4: 10.7822	Sterimol/L: 17.5594

Surface and Volume Properties
Accessible surface: 676.601	Positive charged surface: 392.507	Negative charged surface: 284.094	Volume: 373.625
Hydrophobic surface: 575.835	Hydrophilic surface: 100.766

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.