MMsINC Database Search


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MMsINC code: MMs00406133

Type: Neutral
Formula: C₁₆H₂₂F₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCN1CCOCC1)c1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C16H22F3N3O4S/c1-27(24,25)22(14-4-2-3-13(11-14)16(17,18)19)12-15(23)20-5-6-21-7-9-26-10-8-21/h2-4,11H,5-10,12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0513 kcal/mol

Physical Properties
Molecular Weight: 409.429 g/mol	logS: -2.71693	SlogP: 1.2313	Reactive groups: 0

Topological Properties
Globularity: 0.0839209	Sterimol/B1: 2.2887	Sterimol/B2: 4.21662	Sterimol/B3: 4.23889
Sterimol/B4: 8.58811	Sterimol/L: 17.0819

Surface and Volume Properties
Accessible surface: 635.522	Positive charged surface: 387.654	Negative charged surface: 247.867	Volume: 340.625
Hydrophobic surface: 424.286	Hydrophilic surface: 211.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00406134
ASINEX-ZINC04937995