MMsINC Database Search


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MMsINC code: MMs01621675

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccccc1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C19H19F3N2O3S/c20-19(21,22)15-5-4-8-17(13-15)28(26,27)24-11-9-14(10-12-24)18(25)23-16-6-2-1-3-7-16/h1-8,13-14H,9-12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2408 kcal/mol

Physical Properties
Molecular Weight: 412.432 g/mol	logS: -4.66028	SlogP: 4.0563	Reactive groups: 0

Topological Properties
Globularity: 0.0500617	Sterimol/B1: 3.64072	Sterimol/B2: 3.66981	Sterimol/B3: 4.31429
Sterimol/B4: 4.6669	Sterimol/L: 19.7118

Surface and Volume Properties
Accessible surface: 625.905	Positive charged surface: 308.997	Negative charged surface: 316.908	Volume: 345.375
Hydrophobic surface: 435.979	Hydrophilic surface: 189.926

Pharmacophoric Properties
Hydrogen bond donors: 1	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.