MMsINC Database Search


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MMsINC code: MMs00791155

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₄S

SMILES:

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

InChI:

InChI=1/C15H11F3N2O4S/c16-15(17,18)10-4-3-5-11(8-10)19-14(21)9-25(24)13-7-2-1-6-12(13)20(22)23/h1-8H,9H2,(H,19,21)/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.917 kcal/mol

Physical Properties
Molecular Weight: 372.323 g/mol	logS: -5.51826	SlogP: 3.6714	Reactive groups: 0

Topological Properties
Globularity: 0.0458811	Sterimol/B1: 2.68123	Sterimol/B2: 4.2371	Sterimol/B3: 4.26273
Sterimol/B4: 4.61577	Sterimol/L: 17.5788

Surface and Volume Properties
Accessible surface: 557.681	Positive charged surface: 231.709	Negative charged surface: 325.972	Volume: 286.375
Hydrophobic surface: 315.996	Hydrophilic surface: 241.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.