MMsINC Database Search


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MMsINC code: MMs00164346

Type: Neutral
Formula: C₁₇H₁₈F₂N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(F)cc1)c1cc(C)c(F)cc1

InChI:

InChI=1/C17H18F2N2O2S/c1-13-12-16(6-7-17(13)19)24(22,23)21-10-8-20(9-11-21)15-4-2-14(18)3-5-15/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.177 kcal/mol

Physical Properties
Molecular Weight: 352.405 g/mol	logS: -3.91946	SlogP: 2.78412	Reactive groups: 0

Topological Properties
Globularity: 0.226963	Sterimol/B1: 2.47557	Sterimol/B2: 2.56101	Sterimol/B3: 5.83519
Sterimol/B4: 7.52223	Sterimol/L: 13.9589

Surface and Volume Properties
Accessible surface: 552.125	Positive charged surface: 307.15	Negative charged surface: 244.975	Volume: 307.625
Hydrophobic surface: 481.408	Hydrophilic surface: 70.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.