MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01191223

Type: Neutral
Formula: C₁₉H₁₈F₃N₃O₂S

SMILES:

S1CC(=O)N(CCC(=O)NCc2ncccc2)C1c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C19H18F3N3O2S/c20-19(21,22)14-6-4-13(5-7-14)18-25(17(27)12-28-18)10-8-16(26)24-11-15-3-1-2-9-23-15/h1-7,9,18H,8,10-12H2,(H,24,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5332 kcal/mol

Physical Properties
Molecular Weight: 409.432 g/mol	logS: -4.22019	SlogP: 4.0543	Reactive groups: 0

Topological Properties
Globularity: 0.0689168	Sterimol/B1: 2.86985	Sterimol/B2: 4.62445	Sterimol/B3: 4.67718
Sterimol/B4: 7.71615	Sterimol/L: 17.5384

Surface and Volume Properties
Accessible surface: 654.531	Positive charged surface: 348.071	Negative charged surface: 306.46	Volume: 349.25
Hydrophobic surface: 410.07	Hydrophilic surface: 244.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.