MMsINC Database Search


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MMsINC code: MMs00077225

Type: Neutral
Formula: C₁₇H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1F)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1799 kcal/mol

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

Topological Properties
Globularity: 0.106281	Sterimol/B1: 3.23733	Sterimol/B2: 3.39614	Sterimol/B3: 5.29557
Sterimol/B4: 6.06523	Sterimol/L: 15.7562

Surface and Volume Properties
Accessible surface: 550.891	Positive charged surface: 300.265	Negative charged surface: 250.625	Volume: 307.375
Hydrophobic surface: 468.844	Hydrophilic surface: 82.047

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.