MMsINC Database Search


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MMsINC code: MMs01084794

Type: Neutral
Formula: C₁₉H₂₀F₃NO₅S

SMILES:

S(=O)(=O)(N(CC)c1ccc(cc1)C(O)(C(OCC)=O)C(F)(F)F)c1ccccc1

InChI:

InChI=1/C19H20F3NO5S/c1-3-23(29(26,27)16-8-6-5-7-9-16)15-12-10-14(11-13-15)18(25,19(20,21)22)17(24)28-4-2/h5-13,25H,3-4H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.111 kcal/mol

Physical Properties
Molecular Weight: 431.431 g/mol	logS: -5.0389	SlogP: 3.9462	Reactive groups: 1

Topological Properties
Globularity: 0.0891984	Sterimol/B1: 2.51557	Sterimol/B2: 3.57351	Sterimol/B3: 5.29334
Sterimol/B4: 7.7133	Sterimol/L: 17.6583

Surface and Volume Properties
Accessible surface: 633.643	Positive charged surface: 326.723	Negative charged surface: 306.92	Volume: 361
Hydrophobic surface: 398.621	Hydrophilic surface: 235.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.