MMsINC Database Search


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MMsINC code: MMs02777172

Type: Neutral
Formula: C₁₉H₁₃FN₂O₅S

SMILES:

S(=O)(=O)(c1ccccc1C(=O)Nc1ccc(F)cc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H13FN2O5S/c20-13-9-11-14(12-10-13)21-19(23)15-5-1-3-7-17(15)28(26,27)18-8-4-2-6-16(18)22(24)25/h1-12H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.868 kcal/mol

Physical Properties
Molecular Weight: 400.386 g/mol	logS: -6.40463	SlogP: 3.819	Reactive groups: 0

Topological Properties
Globularity: 0.159059	Sterimol/B1: 2.39091	Sterimol/B2: 2.92623	Sterimol/B3: 5.04469
Sterimol/B4: 9.31996	Sterimol/L: 14.0783

Surface and Volume Properties
Accessible surface: 560.782	Positive charged surface: 246.413	Negative charged surface: 314.369	Volume: 326.875
Hydrophobic surface: 447.198	Hydrophilic surface: 113.584

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.