MMsINC Database Search


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MMsINC code: MMs00555905

Type: Neutral
Formula: C₁₆H₁₆F₃N₃O₄S

SMILES:

S(=O)(=O)(NCCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1

InChI:

InChI=1/C16H16F3N3O4S/c17-16(18,19)14-11-12(22(23)24)7-8-15(14)20-9-4-10-21-27(25,26)13-5-2-1-3-6-13/h1-3,5-8,11,20-21H,4,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8771 kcal/mol

Physical Properties
Molecular Weight: 403.381 g/mol	logS: -4.86221	SlogP: 3.7056	Reactive groups: 0

Topological Properties
Globularity: 0.0444505	Sterimol/B1: 2.7678	Sterimol/B2: 3.20685	Sterimol/B3: 5.38684
Sterimol/B4: 6.43917	Sterimol/L: 18.0367

Surface and Volume Properties
Accessible surface: 614.861	Positive charged surface: 254.416	Negative charged surface: 360.446	Volume: 322.5
Hydrophobic surface: 351.128	Hydrophilic surface: 263.733

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

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Ions/Tautomers related molecules: no related molecules available.