MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03156713

Type: Neutral
Formula: C₁₇H₁₈F₃N₃O₄S

SMILES:

S(=O)(=O)(NCCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C17H18F3N3O4S/c1-12-3-6-14(7-4-12)28(26,27)22-10-2-9-21-16-8-5-13(23(24)25)11-15(16)17(18,19)20/h3-8,11,21-22H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5258 kcal/mol

Physical Properties
Molecular Weight: 417.408 g/mol	logS: -5.33613	SlogP: 4.01402	Reactive groups: 0

Topological Properties
Globularity: 0.047175	Sterimol/B1: 2.6367	Sterimol/B2: 2.91791	Sterimol/B3: 5.40664
Sterimol/B4: 7.70877	Sterimol/L: 18.9222

Surface and Volume Properties
Accessible surface: 645.382	Positive charged surface: 280.399	Negative charged surface: 364.983	Volume: 338.625
Hydrophobic surface: 379.978	Hydrophilic surface: 265.404

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.