MMsINC Database Search


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MMsINC code: MMs01200503

Type: Neutral
Formula: C₁₅H₁₉FN₂O₂S

SMILES:

S1CC(=O)N(C(CC(C)C)C(=O)N)C1c1ccc(F)cc1

InChI:

InChI=1/C15H19FN2O2S/c1-9(2)7-12(14(17)20)18-13(19)8-21-15(18)10-3-5-11(16)6-4-10/h3-6,9,12,15H,7-8H2,1-2H3,(H2,17,20)/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7875 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -4.57943	SlogP: 2.3952	Reactive groups: 0

Topological Properties
Globularity: 0.440064	Sterimol/B1: 3.29348	Sterimol/B2: 3.39192	Sterimol/B3: 5.20366
Sterimol/B4: 7.18263	Sterimol/L: 12.3665

Surface and Volume Properties
Accessible surface: 482.147	Positive charged surface: 273.219	Negative charged surface: 208.928	Volume: 281.25
Hydrophobic surface: 293.62	Hydrophilic surface: 188.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.