MMsINC Database Search


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MMsINC code: MMs01501562

Type: Neutral
Formula: C₂₁H₂₃F₃N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1cc(C)c(cc1)C)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C21H23F3N2O4S/c1-15-6-7-18(12-16(15)2)30-14-20(27)25-8-10-26(11-9-25)31(28,29)19-5-3-4-17(13-19)21(22,23)24/h3-7,12-13H,8-11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.369 kcal/mol

Physical Properties
Molecular Weight: 456.485 g/mol	logS: -5.36297	SlogP: 3.54564	Reactive groups: 0

Topological Properties
Globularity: 0.0629711	Sterimol/B1: 3.32109	Sterimol/B2: 4.54769	Sterimol/B3: 4.64672
Sterimol/B4: 6.77013	Sterimol/L: 20.3365

Surface and Volume Properties
Accessible surface: 701.214	Positive charged surface: 363.682	Negative charged surface: 337.531	Volume: 391.25
Hydrophobic surface: 502.486	Hydrophilic surface: 198.728

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.