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MMsINC code: MMs02051644

Type: Neutral
Formula: C₂₁H₂₀FN₃O₃S

SMILES:

s1c(nc(C)c1CCNC(=O)C(=O)Nc1ccc(F)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C21H20FN3O3S/c1-13-18(29-21(24-13)14-3-9-17(28-2)10-4-14)11-12-23-19(26)20(27)25-16-7-5-15(22)6-8-16/h3-10H,11-12H2,1-2H3,(H,23,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.725 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -5.95587	SlogP: 3.56359	Reactive groups: 0

Topological Properties
Globularity: 0.0194144	Sterimol/B1: 2.25461	Sterimol/B2: 2.7891	Sterimol/B3: 3.96651
Sterimol/B4: 7.73363	Sterimol/L: 24.4113

Surface and Volume Properties
Accessible surface: 708.598	Positive charged surface: 423.542	Negative charged surface: 285.056	Volume: 375.5
Hydrophobic surface: 584.969	Hydrophilic surface: 123.629

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.