MMsINC Database Search


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MMsINC code: MMs00654031

Type: Neutral
Formula: C₁₆H₁₈FNOS

SMILES:

s1cc(cc1CCC)C(=O)NCCc1ccc(F)cc1

InChI:

InChI=1/C16H18FNOS/c1-2-3-15-10-13(11-20-15)16(19)18-9-8-12-4-6-14(17)7-5-12/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7362 kcal/mol

Physical Properties
Molecular Weight: 291.39 g/mol	logS: -4.33949	SlogP: 3.81214	Reactive groups: 0

Topological Properties
Globularity: 0.0365584	Sterimol/B1: 2.71722	Sterimol/B2: 3.31775	Sterimol/B3: 3.36432
Sterimol/B4: 5.07467	Sterimol/L: 19.2221

Surface and Volume Properties
Accessible surface: 554.761	Positive charged surface: 310.278	Negative charged surface: 244.483	Volume: 283.625
Hydrophobic surface: 485.611	Hydrophilic surface: 69.15

Pharmacophoric Properties
Hydrogen bond donors: 1	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.