MMsINC Database Search


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MMsINC code: MMs00662324

Type: Neutral
Formula: C₁₉H₂₁FN₂O₂S

SMILES:

S=C(N1CCN(CC1)c1ccccc1F)c1cc(OCC)c(O)cc1

InChI:

InChI=1/C19H21FN2O2S/c1-2-24-18-13-14(7-8-17(18)23)19(25)22-11-9-21(10-12-22)16-6-4-3-5-15(16)20/h3-8,13,23H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.154 kcal/mol

Physical Properties
Molecular Weight: 360.453 g/mol	logS: -5.07813	SlogP: 3.4277	Reactive groups: 0

Topological Properties
Globularity: 0.104339	Sterimol/B1: 2.4102	Sterimol/B2: 4.00671	Sterimol/B3: 5.61496
Sterimol/B4: 7.30472	Sterimol/L: 17.5971

Surface and Volume Properties
Accessible surface: 620.893	Positive charged surface: 385.661	Negative charged surface: 235.231	Volume: 335
Hydrophobic surface: 473.615	Hydrophilic surface: 147.278

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.