MMsINC Database Search


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MMsINC code: MMs00486924

Type: Neutral
Formula: C₁₇H₁₉FN₂O₂S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.717 kcal/mol

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

Topological Properties
Globularity: 0.0415413	Sterimol/B1: 3.01517	Sterimol/B2: 3.70129	Sterimol/B3: 3.73149
Sterimol/B4: 4.4114	Sterimol/L: 17.9544

Surface and Volume Properties
Accessible surface: 561.788	Positive charged surface: 321.038	Negative charged surface: 240.75	Volume: 306.125
Hydrophobic surface: 494.303	Hydrophilic surface: 67.485

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.