MMsINC Database Search


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MMsINC code: MMs01547871

Type: Neutral
Formula: C₁₈H₂₀FNOS

SMILES:

S(CC(=O)Nc1ccccc1C(CC)C)c1ccc(F)cc1

InChI:

InChI=1/C18H20FNOS/c1-3-13(2)16-6-4-5-7-17(16)20-18(21)12-22-15-10-8-14(19)9-11-15/h4-11,13H,3,12H2,1-2H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6722 kcal/mol

Physical Properties
Molecular Weight: 317.428 g/mol	logS: -6.40382	SlogP: 5.07	Reactive groups: 0

Topological Properties
Globularity: 0.0371768	Sterimol/B1: 1.98884	Sterimol/B2: 2.624	Sterimol/B3: 4.56506
Sterimol/B4: 8.99959	Sterimol/L: 16.1339

Surface and Volume Properties
Accessible surface: 578.05	Positive charged surface: 323.499	Negative charged surface: 254.551	Volume: 309.875
Hydrophobic surface: 470.884	Hydrophilic surface: 107.166

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

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Ions/Tautomers related molecules: no related molecules available.