MMsINC Database Search


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MMsINC code: MMs01455885

Type: Ionized
Formula: C₁₃H₁₂FN₂O₄S₂-

SMILES:

S(=O)(=O)(NCc1ccc(S(=O)([O-])=[NH])cc1)c1ccccc1F

InChI:

InChI=1/C13H12FN2O4S2/c14-12-3-1-2-4-13(12)22(19,20)16-9-10-5-7-11(8-6-10)21(15,17)18/h1-8,16H,9H2,(H-,15,17,18)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.67145 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.53674	SlogP: 1.5422	Reactive groups: 0

Topological Properties
Globularity: 0.0843817	Sterimol/B1: 2.47901	Sterimol/B2: 3.54442	Sterimol/B3: 4.12844
Sterimol/B4: 5.96538	Sterimol/L: 15.8946

Surface and Volume Properties
Accessible surface: 529.842	Positive charged surface: 217.889	Negative charged surface: 311.953	Volume: 272.25
Hydrophobic surface: 339.701	Hydrophilic surface: 190.141

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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

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Parent related molecule:

MMs01455884
ENAMINE-ZINC03458947