MMsINC Database Search


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MMsINC code: MMs03627955

Type: Neutral
Formula: C₁₉H₂₀F₃NO₃S

SMILES:

S(=O)(=O)(N1CCC(O)(CC1)c1cc(ccc1)C(F)(F)F)c1cc(ccc1)C

InChI:

InChI=1/C19H20F3NO3S/c1-14-4-2-7-17(12-14)27(25,26)23-10-8-18(24,9-11-23)15-5-3-6-16(13-15)19(20,21)22/h2-7,12-13,24H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7136 kcal/mol

Physical Properties
Molecular Weight: 399.433 g/mol	logS: -4.94665	SlogP: 4.30912	Reactive groups: 0

Topological Properties
Globularity: 0.141296	Sterimol/B1: 2.52484	Sterimol/B2: 2.88074	Sterimol/B3: 5.80152
Sterimol/B4: 7.51166	Sterimol/L: 15.3786

Surface and Volume Properties
Accessible surface: 595.969	Positive charged surface: 285.493	Negative charged surface: 310.476	Volume: 341
Hydrophobic surface: 408.028	Hydrophilic surface: 187.941

Pharmacophoric Properties
Hydrogen bond donors: 1	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.