MMsINC Database Search


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MMsINC code: MMs01627496

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.165 kcal/mol

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

Topological Properties
Globularity: 0.0821698	Sterimol/B1: 2.60576	Sterimol/B2: 3.21498	Sterimol/B3: 5.56167
Sterimol/B4: 7.01251	Sterimol/L: 18.5974

Surface and Volume Properties
Accessible surface: 624.405	Positive charged surface: 310.693	Negative charged surface: 313.712	Volume: 347.375
Hydrophobic surface: 432.27	Hydrophilic surface: 192.135

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.