MMsINC Database Search


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MMsINC code: MMs00847857

Type: Neutral
Formula: C₁₈H₂₀FNO₃S

SMILES:

S(=O)(=O)(Cc1ccccc1C)CCC(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C18H20FNO3S/c1-14-4-2-3-5-16(14)13-24(22,23)11-10-18(21)20-12-15-6-8-17(19)9-7-15/h2-9H,10-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1019 kcal/mol

Physical Properties
Molecular Weight: 349.426 g/mol	logS: -4.0609	SlogP: 3.28822	Reactive groups: 0

Topological Properties
Globularity: 0.03935	Sterimol/B1: 2.2254	Sterimol/B2: 3.53932	Sterimol/B3: 3.73737
Sterimol/B4: 6.29451	Sterimol/L: 20.0253

Surface and Volume Properties
Accessible surface: 612.671	Positive charged surface: 342.766	Negative charged surface: 269.905	Volume: 323.25
Hydrophobic surface: 515.747	Hydrophilic surface: 96.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.