MMsINC Database Search


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MMsINC code: MMs01310156

Type: Neutral
Formula: C₂₂H₂₀F₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)N(Cc1ccccc1)CCO)c1cc(F)c(F)cc1

InChI:

InChI=1/C22H20F2N2O4S/c23-19-11-10-17(14-20(19)24)31(29,30)25-21-9-5-4-8-18(21)22(28)26(12-13-27)15-16-6-2-1-3-7-16/h1-11,14,25,27H,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9913 kcal/mol

Physical Properties
Molecular Weight: 446.474 g/mol	logS: -5.24218	SlogP: 3.6667	Reactive groups: 0

Topological Properties
Globularity: 0.197453	Sterimol/B1: 2.49998	Sterimol/B2: 4.27029	Sterimol/B3: 4.41575
Sterimol/B4: 9.71472	Sterimol/L: 13.4658

Surface and Volume Properties
Accessible surface: 623.091	Positive charged surface: 345.154	Negative charged surface: 277.937	Volume: 384.75
Hydrophobic surface: 508.92	Hydrophilic surface: 114.171

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.