MMsINC Database Search


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MMsINC code: MMs01626273

Type: Ionized
Formula: C₁₂H₉F₂N₂O₄S₂-

SMILES:

S(=O)(=O)(Nc1cc(S(=O)([O-])=[NH])ccc1)c1ccc(F)cc1F

InChI:

InChI=1/C12H9F2N2O4S2/c13-8-4-5-12(11(14)6-8)22(19,20)16-9-2-1-3-10(7-9)21(15,17)18/h1-7,16H,(H-,15,17,18)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.815 kcal/mol

Physical Properties
Molecular Weight: 347.342 g/mol	logS: -3.88768	SlogP: 1.7372	Reactive groups: 0

Topological Properties
Globularity: 0.306804	Sterimol/B1: 3.02201	Sterimol/B2: 3.31124	Sterimol/B3: 5.41334
Sterimol/B4: 6.57843	Sterimol/L: 11.233

Surface and Volume Properties
Accessible surface: 470.643	Positive charged surface: 180.932	Negative charged surface: 289.712	Volume: 258.375
Hydrophobic surface: 289.155	Hydrophilic surface: 181.488

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:

MMs01626272
ENAMINE-ZINC05602077