MMsINC Database Search


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

MMsINC code: MMs00455338

Type: Neutral
Formula: C₁₆H₁₉FN₄O₂S₂

SMILES:

s1c(nnc1SCC)NC(=O)C(NC(=O)c1ccccc1F)C(C)C

InChI:

InChI=1/C16H19FN4O2S2/c1-4-24-16-21-20-15(25-16)19-14(23)12(9(2)3)18-13(22)10-7-5-6-8-11(10)17/h5-9,12H,4H2,1-3H3,(H,18,22)(H,19,20,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0654 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -6.44173	SlogP: 3.1823	Reactive groups: 0

Topological Properties
Globularity: 0.0320086	Sterimol/B1: 3.10051	Sterimol/B2: 3.89992	Sterimol/B3: 3.92077
Sterimol/B4: 7.25241	Sterimol/L: 19.6213

Surface and Volume Properties
Accessible surface: 636.902	Positive charged surface: 338.086	Negative charged surface: 298.816	Volume: 335.25
Hydrophobic surface: 437.801	Hydrophilic surface: 199.101

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.