MMsINC Database Search


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MMsINC code: MMs01214817

Type: Neutral
Formula: C₁₅H₁₈F₂N₂O₂S

SMILES:

S1CC(=O)N(CCC(=O)NC(C)C)C1c1ccc(F)cc1F

InChI:

InChI=1/C15H18F2N2O2S/c1-9(2)18-13(20)5-6-19-14(21)8-22-15(19)11-4-3-10(16)7-12(11)17/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2313 kcal/mol

Physical Properties
Molecular Weight: 328.383 g/mol	logS: -3.74534	SlogP: 2.549	Reactive groups: 0

Topological Properties
Globularity: 0.120209	Sterimol/B1: 3.02874	Sterimol/B2: 4.72212	Sterimol/B3: 5.06524
Sterimol/B4: 6.57072	Sterimol/L: 13.683

Surface and Volume Properties
Accessible surface: 558.415	Positive charged surface: 317.864	Negative charged surface: 240.55	Volume: 291.75
Hydrophobic surface: 399.545	Hydrophilic surface: 158.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.