MMsINC Database Search


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MMsINC code: MMs01511476

Type: Neutral
Formula: C₂₁H₂₂F₃NO₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(Oc1cc(C)c(cc1)C)=O)c1ccccc1C(F)(F)F

InChI:

InChI=1/C21H22F3NO4S/c1-14-7-8-17(13-15(14)2)29-20(26)16-9-11-25(12-10-16)30(27,28)19-6-4-3-5-18(19)21(22,23)24/h3-8,13,16H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.255 kcal/mol

Physical Properties
Molecular Weight: 441.47 g/mol	logS: -5.75219	SlogP: 4.64004	Reactive groups: 0

Topological Properties
Globularity: 0.0336573	Sterimol/B1: 3.11753	Sterimol/B2: 3.18159	Sterimol/B3: 4.21611
Sterimol/B4: 5.82624	Sterimol/L: 20.018

Surface and Volume Properties
Accessible surface: 656.839	Positive charged surface: 350.149	Negative charged surface: 306.69	Volume: 375.375
Hydrophobic surface: 507.622	Hydrophilic surface: 149.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.