MMsINC Database Search


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MMsINC code: MMs01687125

Type: Neutral
Formula: C₁₄H₁₁F₂NO₆S

SMILES:

S(=O)(=O)(Nc1ccccc1OC(F)F)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C14H11F2NO6S/c15-14(16)23-12-4-2-1-3-10(12)17-24(21,22)8-5-6-11(18)9(7-8)13(19)20/h1-7,14,17-18H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2906 kcal/mol

Physical Properties
Molecular Weight: 359.305 g/mol	logS: -2.78842	SlogP: 2.9125	Reactive groups: 0

Topological Properties
Globularity: 0.296321	Sterimol/B1: 2.66373	Sterimol/B2: 4.15865	Sterimol/B3: 5.09164
Sterimol/B4: 6.96229	Sterimol/L: 12.7678

Surface and Volume Properties
Accessible surface: 513.758	Positive charged surface: 257.083	Negative charged surface: 256.674	Volume: 274
Hydrophobic surface: 227.483	Hydrophilic surface: 286.275

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01687126
ENAMINE-ZINC06623462