MMsINC Database Search


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MMsINC code: MMs01506759

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(ccc1)C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C19H19F3N2O3S/c1-14-5-7-17(8-6-14)28(26,27)24-11-9-23(10-12-24)18(25)15-3-2-4-16(13-15)19(20,21)22/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.745 kcal/mol

Physical Properties
Molecular Weight: 412.432 g/mol	logS: -4.81223	SlogP: 3.47202	Reactive groups: 0

Topological Properties
Globularity: 0.106327	Sterimol/B1: 2.75123	Sterimol/B2: 3.43056	Sterimol/B3: 5.74083
Sterimol/B4: 6.51891	Sterimol/L: 17.2913

Surface and Volume Properties
Accessible surface: 621.552	Positive charged surface: 308.113	Negative charged surface: 313.439	Volume: 348.25
Hydrophobic surface: 434.62	Hydrophilic surface: 186.932

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.