MMsINC Database Search


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MMsINC code: MMs00351264

Type: Neutral
Formula: C₁₇H₁₆F₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1

InChI:

InChI=1/C17H16F3N3O4S/c18-17(19,20)15-12-13(23(24)25)6-7-16(15)21-8-10-22(11-9-21)28(26,27)14-4-2-1-3-5-14/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.61 kcal/mol

Physical Properties
Molecular Weight: 415.392 g/mol	logS: -5.01581	SlogP: 3.436	Reactive groups: 0

Topological Properties
Globularity: 0.11937	Sterimol/B1: 3.00482	Sterimol/B2: 3.61502	Sterimol/B3: 3.65595
Sterimol/B4: 6.94768	Sterimol/L: 14.9159

Surface and Volume Properties
Accessible surface: 573.621	Positive charged surface: 248.527	Negative charged surface: 325.094	Volume: 329.125
Hydrophobic surface: 345.475	Hydrophilic surface: 228.146

Pharmacophoric Properties
Hydrogen bond donors: 0	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.