MMsINC Database Search


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MMsINC code: MMs02156073

Type: Neutral
Formula: C₁₉H₂₂F₂N₂O₃S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1ccc(cc1)C(=O)Nc1cc(F)c(F)cc1

InChI:

InChI=1/C19H22F2N2O3S/c1-3-11-23(12-4-2)27(25,26)16-8-5-14(6-9-16)19(24)22-15-7-10-17(20)18(21)13-15/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.776 kcal/mol

Physical Properties
Molecular Weight: 396.458 g/mol	logS: -4.91635	SlogP: 4.0278	Reactive groups: 0

Topological Properties
Globularity: 0.0690954	Sterimol/B1: 2.08024	Sterimol/B2: 2.86212	Sterimol/B3: 5.70539
Sterimol/B4: 8.05618	Sterimol/L: 19.3015

Surface and Volume Properties
Accessible surface: 646.819	Positive charged surface: 354.015	Negative charged surface: 292.804	Volume: 351.75
Hydrophobic surface: 513.812	Hydrophilic surface: 133.007

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.