MMsINC Database Search


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

MMsINC code: MMs03617129

Type: Neutral
Formula: C₁₂H₁₄FN₃O₂S

SMILES:

S(=O)(=O)(Nc1n(nc(c1)C)C)c1cc(F)ccc1C

InChI:

InChI=1/C12H14FN3O2S/c1-8-4-5-10(13)7-11(8)19(17,18)15-12-6-9(2)14-16(12)3/h4-7,15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0068 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -2.45687	SlogP: 2.33604	Reactive groups: 0

Topological Properties
Globularity: 0.197786	Sterimol/B1: 2.02404	Sterimol/B2: 2.90919	Sterimol/B3: 5.13771
Sterimol/B4: 7.12938	Sterimol/L: 11.4251

Surface and Volume Properties
Accessible surface: 470.026	Positive charged surface: 256.58	Negative charged surface: 213.446	Volume: 246
Hydrophobic surface: 383.269	Hydrophilic surface: 86.757

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