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MMsINC code: MMs00534323

Type: Ionized
Formula: C₁₃H₁₆FN₂O₂S+

SMILES:

S(CC[NH3+])C1CC(=O)N(Cc2ccc(F)cc2)C1=O

InChI:

InChI=1/C13H15FN2O2S/c14-10-3-1-9(2-4-10)8-16-12(17)7-11(13(16)18)19-6-5-15/h1-4,11H,5-8,15H2/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8645 kcal/mol

Physical Properties
Molecular Weight: 283.347 g/mol	logS: -2.79692	SlogP: 0.6947	Reactive groups: 0

Topological Properties
Globularity: 0.114932	Sterimol/B1: 2.84742	Sterimol/B2: 3.71847	Sterimol/B3: 4.33812
Sterimol/B4: 6.95085	Sterimol/L: 13.2532

Surface and Volume Properties
Accessible surface: 499.354	Positive charged surface: 322.464	Negative charged surface: 176.89	Volume: 256.375
Hydrophobic surface: 320.63	Hydrophilic surface: 178.724

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:

MMs00534322
CHEMBLOCK-ZINC02886650