MMsINC Database Search


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MMsINC code: MMs00421293

Type: Neutral
Formula: C₁₅H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)C)(CC1)c1ccccc1F)CC

InChI:

InChI=1/C15H21FN2O3S/c1-3-22(20,21)18-10-8-15(9-11-18,17-12(2)19)13-6-4-5-7-14(13)16/h4-7H,3,8-11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9482 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -2.59698	SlogP: 1.9141	Reactive groups: 0

Topological Properties
Globularity: 0.110656	Sterimol/B1: 3.13695	Sterimol/B2: 4.06502	Sterimol/B3: 4.76409
Sterimol/B4: 6.50065	Sterimol/L: 14.0503

Surface and Volume Properties
Accessible surface: 518.083	Positive charged surface: 309.737	Negative charged surface: 208.346	Volume: 294.25
Hydrophobic surface: 413.916	Hydrophilic surface: 104.167

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.