MMsINC Database Search


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MMsINC code: MMs02776988

Type: Neutral
Formula: C₂₀H₁₃F₃N₂O₅S

SMILES:

S(=O)(=O)(c1ccccc1C(=O)Nc1cc(ccc1)C(F)(F)F)c1ccc([N+](=O)[O-
])cc1

InChI:

InChI=1/C20H13F3N2O5S/c21-20(22,23)13-4-3-5-14(12-13)24-19(26)17-6-1-2-7-18(17)31(29,30)16-10-8-15(9-11-16)25(27)28/h1-12H,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.594 kcal/mol

Physical Properties
Molecular Weight: 450.393 g/mol	logS: -7.1662	SlogP: 5.0102	Reactive groups: 0

Topological Properties
Globularity: 0.0976318	Sterimol/B1: 2.31046	Sterimol/B2: 2.80081	Sterimol/B3: 5.59134
Sterimol/B4: 11.0057	Sterimol/L: 14.3436

Surface and Volume Properties
Accessible surface: 600.903	Positive charged surface: 200.058	Negative charged surface: 400.844	Volume: 349.875
Hydrophobic surface: 345.795	Hydrophilic surface: 255.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.