MMsINC Database Search


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MMsINC code: MMs01627826

Type: Neutral
Formula: C₁₈H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(cc1)C)c1ccccc1F

InChI:

InChI=1/C18H19FN2O3S/c1-14-6-8-15(9-7-14)18(22)20-10-12-21(13-11-20)25(23,24)17-5-3-2-4-16(17)19/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7862 kcal/mol

Physical Properties
Molecular Weight: 362.425 g/mol	logS: -4.05066	SlogP: 2.28082	Reactive groups: 0

Topological Properties
Globularity: 0.104409	Sterimol/B1: 2.78429	Sterimol/B2: 3.88277	Sterimol/B3: 4.511
Sterimol/B4: 6.98881	Sterimol/L: 16.6237

Surface and Volume Properties
Accessible surface: 577.236	Positive charged surface: 330.507	Negative charged surface: 246.728	Volume: 322
Hydrophobic surface: 492.787	Hydrophilic surface: 84.449

Pharmacophoric Properties
Hydrogen bond donors: 0	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.