MMsINC Database Search


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MMsINC code: MMs02597449

Type: Neutral
Formula: C₂₀H₂₃FN₂O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)CCCC)CC(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C20H23FN2O2S/c1-2-3-4-15-5-9-17(10-6-15)22-19(24)13-26-14-20(25)23-18-11-7-16(21)8-12-18/h5-12H,2-4,13-14H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1201 kcal/mol

Physical Properties
Molecular Weight: 374.48 g/mol	logS: -6.88984	SlogP: 4.47867	Reactive groups: 0

Topological Properties
Globularity: 0.0212214	Sterimol/B1: 2.36913	Sterimol/B2: 3.17646	Sterimol/B3: 4.63176
Sterimol/B4: 5.1482	Sterimol/L: 24.2418

Surface and Volume Properties
Accessible surface: 700.535	Positive charged surface: 433.505	Negative charged surface: 267.03	Volume: 358.75
Hydrophobic surface: 559.431	Hydrophilic surface: 141.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.