MMsINC Database Search


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MMsINC code: MMs02763176

Type: Neutral
Formula: C₁₈H₁₉F₃N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccc(cc1)C(F)(F)F)C)c1ccc(cc1)C)C

InChI:

InChI=1/C18H19F3N2O3S/c1-12-4-10-16(11-5-12)23(27(3,25)26)13(2)17(24)22-15-8-6-14(7-9-15)18(19,20)21/h4-11,13H,1-3H3,(H,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.766 kcal/mol

Physical Properties
Molecular Weight: 400.421 g/mol	logS: -5.15255	SlogP: 4.11852	Reactive groups: 0

Topological Properties
Globularity: 0.177863	Sterimol/B1: 2.08507	Sterimol/B2: 4.19421	Sterimol/B3: 4.79218
Sterimol/B4: 9.54455	Sterimol/L: 14.7998

Surface and Volume Properties
Accessible surface: 610.219	Positive charged surface: 280.218	Negative charged surface: 330.001	Volume: 339.75
Hydrophobic surface: 413.489	Hydrophilic surface: 196.73

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.