MMsINC Database Search


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MMsINC code: MMs01275528

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1C(F)(F)F)c1ccccc1

InChI:

InChI=1/C18H17F3N2O3S/c19-18(20,21)16-9-5-4-8-15(16)17(24)22-10-12-23(13-11-22)27(25,26)14-6-2-1-3-7-14/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3531 kcal/mol

Physical Properties
Molecular Weight: 398.405 g/mol	logS: -4.33831	SlogP: 3.1636	Reactive groups: 0

Topological Properties
Globularity: 0.149382	Sterimol/B1: 2.91319	Sterimol/B2: 3.95763	Sterimol/B3: 5.01857
Sterimol/B4: 6.37716	Sterimol/L: 15.6212

Surface and Volume Properties
Accessible surface: 575.668	Positive charged surface: 285.509	Negative charged surface: 290.159	Volume: 329.625
Hydrophobic surface: 419.945	Hydrophilic surface: 155.723

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.