MMsINC Database Search


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MMsINC code: MMs00265669

Type: Ionized
Formula: C₁₂H₁₄FN₂O₂S+

SMILES:

S(CC[NH3+])C1CC(=O)N(C1=O)c1ccc(F)cc1

InChI:

InChI=1/C12H13FN2O2S/c13-8-1-3-9(4-2-8)15-11(16)7-10(12(15)17)18-6-5-14/h1-4,10H,5-7,14H2/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9307 kcal/mol

Physical Properties
Molecular Weight: 269.32 g/mol	logS: -2.85288	SlogP: 0.4327	Reactive groups: 0

Topological Properties
Globularity: 0.0254144	Sterimol/B1: 2.6643	Sterimol/B2: 3.3017	Sterimol/B3: 3.32592
Sterimol/B4: 6.32564	Sterimol/L: 15.1311

Surface and Volume Properties
Accessible surface: 477.454	Positive charged surface: 297.982	Negative charged surface: 179.472	Volume: 238.25
Hydrophobic surface: 306.054	Hydrophilic surface: 171.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00265668
ASINEX-ZINC02221479