MMsINC Database Search


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MMsINC code: MMs00843390

Type: Neutral
Formula: C₁₅H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccc(F)cc1)CC

InChI:

InChI=1/C15H21FN2O3S/c1-2-22(20,21)18-9-3-4-13(11-18)15(19)17-10-12-5-7-14(16)8-6-12/h5-8,13H,2-4,9-11H2,1H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3285 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -2.3461	SlogP: 1.77	Reactive groups: 0

Topological Properties
Globularity: 0.0876603	Sterimol/B1: 2.2912	Sterimol/B2: 2.9335	Sterimol/B3: 4.75719
Sterimol/B4: 6.68807	Sterimol/L: 16.7636

Surface and Volume Properties
Accessible surface: 566.793	Positive charged surface: 344.261	Negative charged surface: 222.532	Volume: 297.375
Hydrophobic surface: 444.29	Hydrophilic surface: 122.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.