MMsINC Database Search


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

MMsINC code: MMs00282149

Type: Neutral
Formula: C₁₂H₁₅FN₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCC=C)c1ccccc1F)C

InChI:

InChI=1/C12H15FN2O3S/c1-3-8-14-12(16)9-15(19(2,17)18)11-7-5-4-6-10(11)13/h3-7H,1,8-9H2,2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3884 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -2.26222	SlogP: 0.8939	Reactive groups: 0

Topological Properties
Globularity: 0.0943106	Sterimol/B1: 2.4155	Sterimol/B2: 3.19192	Sterimol/B3: 3.85784
Sterimol/B4: 8.05754	Sterimol/L: 14.4596

Surface and Volume Properties
Accessible surface: 498.746	Positive charged surface: 274.498	Negative charged surface: 224.247	Volume: 251.875
Hydrophobic surface: 344.058	Hydrophilic surface: 154.688

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.