MMsINC Database Search


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MMsINC code: MMs01427794

Type: Neutral
Formula: C₂₁H₂₃F₃N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CCc1ccc(OC)cc1)c1ccccc1C(F)(F)F

InChI:

InChI=1/C21H23F3N2O4S/c1-30-17-9-6-16(7-10-17)8-11-20(27)25-12-14-26(15-13-25)31(28,29)19-5-3-2-4-18(19)21(22,23)24/h2-7,9-10H,8,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1382 kcal/mol

Physical Properties
Molecular Weight: 456.485 g/mol	logS: -4.33208	SlogP: 3.49117	Reactive groups: 0

Topological Properties
Globularity: 0.0599204	Sterimol/B1: 2.70309	Sterimol/B2: 3.52198	Sterimol/B3: 5.39089
Sterimol/B4: 5.92531	Sterimol/L: 20.8147

Surface and Volume Properties
Accessible surface: 686.792	Positive charged surface: 403.644	Negative charged surface: 283.149	Volume: 390.25
Hydrophobic surface: 526.3	Hydrophilic surface: 160.492

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.