MMsINC Database Search


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MMsINC code: MMs00163509

Type: Neutral
Formula: C₁₆H₂₀F₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)c1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C16H20F3N3O4S/c1-27(25,26)22(13-4-2-3-12(9-13)16(17,18)19)10-14(23)21-7-5-11(6-8-21)15(20)24/h2-4,9,11H,5-8,10H2,1H3,(H2,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1568 kcal/mol

Physical Properties
Molecular Weight: 407.413 g/mol	logS: -3.00899	SlogP: 1.5068	Reactive groups: 0

Topological Properties
Globularity: 0.141201	Sterimol/B1: 2.50206	Sterimol/B2: 3.56452	Sterimol/B3: 4.83108
Sterimol/B4: 7.71065	Sterimol/L: 16.302

Surface and Volume Properties
Accessible surface: 604.654	Positive charged surface: 326.871	Negative charged surface: 277.784	Volume: 333.25
Hydrophobic surface: 330.455	Hydrophilic surface: 274.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.