MMsINC Database Search


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MMsINC code: MMs00522545

Type: Neutral
Formula: C₂₀H₁₉FN₂O₂S

SMILES:

S(=O)(=O)(NCC(Nc1ccc(F)cc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H19FN2O2S/c21-17-11-13-18(14-12-17)23-20(16-7-3-1-4-8-16)15-22-26(24,25)19-9-5-2-6-10-19/h1-14,20,22-23H,15H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0552 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -4.87654	SlogP: 4.0529	Reactive groups: 0

Topological Properties
Globularity: 0.130382	Sterimol/B1: 2.50532	Sterimol/B2: 4.17995	Sterimol/B3: 4.22765
Sterimol/B4: 9.17323	Sterimol/L: 16.1327

Surface and Volume Properties
Accessible surface: 625.251	Positive charged surface: 308.86	Negative charged surface: 316.391	Volume: 341.875
Hydrophobic surface: 542.189	Hydrophilic surface: 83.062

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.