MMsINC Database Search


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MMsINC code: MMs02089079

Type: Neutral
Formula: C₂₀H₁₉FN₂O₂S

SMILES:

s1c(C)c(nc1NC(=O)Cc1ccc(F)cc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C20H19FN2O2S/c1-3-25-17-10-6-15(7-11-17)19-13(2)26-20(23-19)22-18(24)12-14-4-8-16(21)9-5-14/h4-11H,3,12H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5877 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -6.26885	SlogP: 4.83749	Reactive groups: 0

Topological Properties
Globularity: 0.026918	Sterimol/B1: 3.47354	Sterimol/B2: 3.5945	Sterimol/B3: 3.87489
Sterimol/B4: 5.29698	Sterimol/L: 21.8698

Surface and Volume Properties
Accessible surface: 651.353	Positive charged surface: 382.882	Negative charged surface: 268.47	Volume: 344.5
Hydrophobic surface: 556.816	Hydrophilic surface: 94.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.