MMsINC Database Search


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MMsINC code: MMs01438809

Type: Neutral
Formula: C₂₃H₂₁F₃N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1cc2c(cc1)cccc2)c1ccccc1C(F)(F)F

InChI:

InChI=1/C23H21F3N2O4S/c24-23(25,26)20-7-3-4-8-21(20)33(30,31)28-13-11-27(12-14-28)22(29)16-32-19-10-9-17-5-1-2-6-18(17)15-19/h1-10,15H,11-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.87 kcal/mol

Physical Properties
Molecular Weight: 478.491 g/mol	logS: -6.29301	SlogP: 4.082	Reactive groups: 0

Topological Properties
Globularity: 0.0496175	Sterimol/B1: 3.24471	Sterimol/B2: 3.75342	Sterimol/B3: 4.08608
Sterimol/B4: 6.08704	Sterimol/L: 21.635

Surface and Volume Properties
Accessible surface: 707.08	Positive charged surface: 358.963	Negative charged surface: 337.045	Volume: 402.125
Hydrophobic surface: 544.635	Hydrophilic surface: 162.445

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.