MMsINC Database Search


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MMsINC code: MMs00077221

Type: Neutral
Formula: C₁₇H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(F)ccc1)c1ccccc1

InChI:

InChI=1/C17H17FN2O3S/c18-15-6-4-5-14(13-15)17(21)19-9-11-20(12-10-19)24(22,23)16-7-2-1-3-8-16/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7514 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -3.57674	SlogP: 1.9724	Reactive groups: 0

Topological Properties
Globularity: 0.106387	Sterimol/B1: 2.99523	Sterimol/B2: 3.32899	Sterimol/B3: 5.43342
Sterimol/B4: 6.0549	Sterimol/L: 15.7574

Surface and Volume Properties
Accessible surface: 550.412	Positive charged surface: 302.151	Negative charged surface: 248.261	Volume: 304.875
Hydrophobic surface: 466.278	Hydrophilic surface: 84.134

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.