MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00651806

Type: Neutral
Formula: C₂₂H₂₀FNOS

SMILES:

S(C(C(=O)NCCc1ccc(F)cc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20FNOS/c23-19-13-11-17(12-14-19)15-16-24-22(25)21(18-7-3-1-4-8-18)26-20-9-5-2-6-10-20/h1-14,21H,15-16H2,(H,24,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.15 kcal/mol

Physical Properties
Molecular Weight: 365.472 g/mol	logS: -6.4711	SlogP: 5.11347	Reactive groups: 0

Topological Properties
Globularity: 0.0616646	Sterimol/B1: 2.50759	Sterimol/B2: 3.58424	Sterimol/B3: 3.82167
Sterimol/B4: 7.73055	Sterimol/L: 19.1663

Surface and Volume Properties
Accessible surface: 641.452	Positive charged surface: 342.573	Negative charged surface: 298.879	Volume: 351.5
Hydrophobic surface: 579.081	Hydrophilic surface: 62.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.