MMsINC Database Search


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MMsINC code: MMs01609998

Type: Neutral
Formula: C₂₀H₂₃FN₂OS

SMILES:

S(CC(=O)N1CCN(CC1)c1cccc(C)c1C)c1ccccc1F

InChI:

InChI=1/C20H23FN2OS/c1-15-6-5-8-18(16(15)2)22-10-12-23(13-11-22)20(24)14-25-19-9-4-3-7-17(19)21/h3-9H,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.179 kcal/mol

Physical Properties
Molecular Weight: 358.481 g/mol	logS: -5.27282	SlogP: 3.88344	Reactive groups: 0

Topological Properties
Globularity: 0.0673582	Sterimol/B1: 3.19977	Sterimol/B2: 3.38124	Sterimol/B3: 5.50335
Sterimol/B4: 5.83572	Sterimol/L: 19.2226

Surface and Volume Properties
Accessible surface: 623.655	Positive charged surface: 374.532	Negative charged surface: 249.123	Volume: 348.125
Hydrophobic surface: 550.905	Hydrophilic surface: 72.75

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.