MMsINC Database Search


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MMsINC code: MMs00556499

Type: Ionized
Formula: C₁₃H₁₆FN₂O₄S+

SMILES:

S(=O)(=O)(C)C1C(N(CC[NH3+])C(=O)C1=O)c1ccc(F)cc1

InChI:

InChI=1/C13H15FN2O4S/c1-21(19,20)12-10(8-2-4-9(14)5-3-8)16(7-6-15)13(18)11(12)17/h2-5,10,12H,6-7,15H2,1H3/p+1/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6977 kcal/mol

Physical Properties
Molecular Weight: 315.345 g/mol	logS: -1.97833	SlogP: -0.9713	Reactive groups: 0

Topological Properties
Globularity: 0.25044	Sterimol/B1: 2.22012	Sterimol/B2: 3.77808	Sterimol/B3: 4.47265
Sterimol/B4: 8.83547	Sterimol/L: 12.5799

Surface and Volume Properties
Accessible surface: 503.601	Positive charged surface: 282.505	Negative charged surface: 221.095	Volume: 269.75
Hydrophobic surface: 308.09	Hydrophilic surface: 195.511

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00556498
CHEMBLOCK-ZINC04553256