MMsINC Database Search


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MMsINC code: MMs01562511

Type: Neutral
Formula: C₂₀H₂₃FN₂OS

SMILES:

S(CC(=O)N1CCN(CC1)c1ccc(F)cc1)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.256 kcal/mol

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

Topological Properties
Globularity: 0.0406736	Sterimol/B1: 2.12991	Sterimol/B2: 3.50495	Sterimol/B3: 3.7109
Sterimol/B4: 7.93929	Sterimol/L: 18.4992

Surface and Volume Properties
Accessible surface: 628.522	Positive charged surface: 384.173	Negative charged surface: 244.348	Volume: 345.875
Hydrophobic surface: 561.153	Hydrophilic surface: 67.369

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.