MMsINC Database Search


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

MMsINC code: MMs00099285

Type: Neutral
Formula: C₁₁H₁₂FN₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc(F)cc1)C(C)C

InChI:

InChI=1/C11H12FN3O2S2/c1-7(2)10-13-14-11(18-10)15-19(16,17)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9906 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -3.67574	SlogP: 2.6014	Reactive groups: 0

Topological Properties
Globularity: 0.0894654	Sterimol/B1: 2.76534	Sterimol/B2: 3.30579	Sterimol/B3: 4.45321
Sterimol/B4: 6.35578	Sterimol/L: 13.6191

Surface and Volume Properties
Accessible surface: 487.945	Positive charged surface: 235.226	Negative charged surface: 252.72	Volume: 246.25
Hydrophobic surface: 337.615	Hydrophilic surface: 150.33

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.