MMsINC Database Search


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MMsINC code: MMs01615540

Type: Neutral
Formula: C₁₈H₁₉F₃N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(=O)NC(CC)C

InChI:

InChI=1/C18H19F3N2O3S/c1-3-12(2)22-17(24)13-6-4-9-16(10-13)27(25,26)23-15-8-5-7-14(11-15)18(19,20)21/h4-12,23H,3H2,1-2H3,(H,22,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4712 kcal/mol

Physical Properties
Molecular Weight: 400.421 g/mol	logS: -5.10559	SlogP: 4.346	Reactive groups: 0

Topological Properties
Globularity: 0.177907	Sterimol/B1: 2.95769	Sterimol/B2: 4.01136	Sterimol/B3: 5.82686
Sterimol/B4: 7.6436	Sterimol/L: 13.6592

Surface and Volume Properties
Accessible surface: 623.962	Positive charged surface: 302.544	Negative charged surface: 321.418	Volume: 339.625
Hydrophobic surface: 369.657	Hydrophilic surface: 254.305

Pharmacophoric Properties
Hydrogen bond donors: 2	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.