MMsINC Database Search


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MMsINC code: MMs00856451

Type: Neutral
Formula: C₂₀H₁₇F₃N₄OS

SMILES:

S(C(C(=O)NCc1ccncc1)C)c1nc(cc(n1)C(F)(F)F)-c1ccccc1

InChI:

InChI=1/C20H17F3N4OS/c1-13(18(28)25-12-14-7-9-24-10-8-14)29-19-26-16(15-5-3-2-4-6-15)11-17(27-19)20(21,22)23/h2-11,13H,12H2,1H3,(H,25,28)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4445 kcal/mol

Physical Properties
Molecular Weight: 418.443 g/mol	logS: -6.52507	SlogP: 4.9323	Reactive groups: 0

Topological Properties
Globularity: 0.0427947	Sterimol/B1: 2.39369	Sterimol/B2: 5.06052	Sterimol/B3: 5.2744
Sterimol/B4: 6.32546	Sterimol/L: 20.2466

Surface and Volume Properties
Accessible surface: 675.945	Positive charged surface: 351.016	Negative charged surface: 319.363	Volume: 360.625
Hydrophobic surface: 444.878	Hydrophilic surface: 231.067

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