MMsINC Database Search


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MMsINC code: MMs01698999

Type: Neutral
Formula: C₂₁H₂₀FNOS

SMILES:

s1cccc1C(NC(=O)Cc1ccccc1F)c1ccc(cc1)CC

InChI:

InChI=1/C21H20FNOS/c1-2-15-9-11-16(12-10-15)21(19-8-5-13-25-19)23-20(24)14-17-6-3-4-7-18(17)22/h3-13,21H,2,14H2,1H3,(H,23,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3571 kcal/mol

Physical Properties
Molecular Weight: 353.461 g/mol	logS: -6.21907	SlogP: 4.99334	Reactive groups: 0

Topological Properties
Globularity: 0.0713056	Sterimol/B1: 3.40151	Sterimol/B2: 3.80087	Sterimol/B3: 4.21306
Sterimol/B4: 7.16442	Sterimol/L: 18.4562

Surface and Volume Properties
Accessible surface: 628.799	Positive charged surface: 344.926	Negative charged surface: 283.873	Volume: 343.375
Hydrophobic surface: 579.732	Hydrophilic surface: 49.067

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.