MMsINC Database Search


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MMsINC code: MMs01294437

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(=O)Nc2cc(ccc2)C(F)(F)F)c(O)cc1

InChI:

InChI=1/C19H19F3N2O4S/c20-19(21,22)13-5-4-6-14(11-13)23-18(26)16-12-15(7-8-17(16)25)29(27,28)24-9-2-1-3-10-24/h4-8,11-12,25H,1-3,9-10H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1518 kcal/mol

Physical Properties
Molecular Weight: 428.431 g/mol	logS: -4.71718	SlogP: 4.1494	Reactive groups: 0

Topological Properties
Globularity: 0.0790201	Sterimol/B1: 2.75194	Sterimol/B2: 2.98258	Sterimol/B3: 5.91779
Sterimol/B4: 8.12452	Sterimol/L: 17.2891

Surface and Volume Properties
Accessible surface: 636.873	Positive charged surface: 334.045	Negative charged surface: 302.828	Volume: 353.375
Hydrophobic surface: 408.415	Hydrophilic surface: 228.458

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.