MMsINC Database Search


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MMsINC code: MMs02555245

Type: Neutral
Formula: C₁₇H₁₉FN₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1F)c1cc(ccc1)C

InChI:

InChI=1/C17H19FN2O2S/c1-14-5-4-6-15(13-14)23(21,22)20-11-9-19(10-12-20)17-8-3-2-7-16(17)18/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.778 kcal/mol

Physical Properties
Molecular Weight: 334.415 g/mol	logS: -3.93793	SlogP: 2.64502	Reactive groups: 0

Topological Properties
Globularity: 0.0783756	Sterimol/B1: 2.30872	Sterimol/B2: 3.92493	Sterimol/B3: 4.53286
Sterimol/B4: 6.13503	Sterimol/L: 16.8651

Surface and Volume Properties
Accessible surface: 563.429	Positive charged surface: 326.805	Negative charged surface: 236.624	Volume: 306.125
Hydrophobic surface: 498.799	Hydrophilic surface: 64.63

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.