MMsINC Database Search


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MMsINC code: MMs01240421

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₅S

SMILES:

S(=O)(=O)(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H11F3N2O5S/c16-15(17,18)10-4-3-5-11(8-10)19-14(21)9-26(24,25)13-7-2-1-6-12(13)20(22)23/h1-8H,9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.437 kcal/mol

Physical Properties
Molecular Weight: 388.322 g/mol	logS: -5.36878	SlogP: 3.3375	Reactive groups: 0

Topological Properties
Globularity: 0.0349438	Sterimol/B1: 2.52101	Sterimol/B2: 4.43216	Sterimol/B3: 4.50349
Sterimol/B4: 4.65387	Sterimol/L: 17.5934

Surface and Volume Properties
Accessible surface: 553.714	Positive charged surface: 208.145	Negative charged surface: 345.569	Volume: 290.125
Hydrophobic surface: 308.459	Hydrophilic surface: 245.255

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.