MMsINC Database Search


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MMsINC code: MMs00533405

Type: Ionized
Formula: C₁₂H₁₄FN₂O₂S+

SMILES:

S(CC[NH3+])C1CC(=O)N(C1=O)c1cc(F)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0944 kcal/mol

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

Topological Properties
Globularity: 0.0254139	Sterimol/B1: 2.56247	Sterimol/B2: 2.72675	Sterimol/B3: 3.23639
Sterimol/B4: 7.13387	Sterimol/L: 15.2208

Surface and Volume Properties
Accessible surface: 480.211	Positive charged surface: 299.638	Negative charged surface: 180.572	Volume: 237.25
Hydrophobic surface: 306.862	Hydrophilic surface: 173.349

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

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Parent related molecule:

MMs00533404
CHEMBLOCK-ZINC02727639