MMsINC Database Search


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MMsINC code: MMs01214816

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0308 kcal/mol

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

Topological Properties
Globularity: 0.125786	Sterimol/B1: 3.08421	Sterimol/B2: 4.62437	Sterimol/B3: 5.26465
Sterimol/B4: 6.11963	Sterimol/L: 13.8082

Surface and Volume Properties
Accessible surface: 543.845	Positive charged surface: 316.147	Negative charged surface: 227.698	Volume: 291.875
Hydrophobic surface: 392.065	Hydrophilic surface: 151.78

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.