MMsINC Database Search


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MMsINC code: MMs01699025

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1)c1cc(F)ccc1F

InChI:

InChI=1/C17H16F2N2O3S/c18-14-6-7-15(19)16(12-14)25(23,24)21-10-8-20(9-11-21)17(22)13-4-2-1-3-5-13/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0296 kcal/mol

Physical Properties
Molecular Weight: 366.388 g/mol	logS: -3.87172	SlogP: 2.1115	Reactive groups: 0

Topological Properties
Globularity: 0.126181	Sterimol/B1: 2.84612	Sterimol/B2: 3.68857	Sterimol/B3: 4.71634
Sterimol/B4: 6.52264	Sterimol/L: 15.3475

Surface and Volume Properties
Accessible surface: 556.212	Positive charged surface: 294.02	Negative charged surface: 262.191	Volume: 309.625
Hydrophobic surface: 469.586	Hydrophilic surface: 86.626

Pharmacophoric Properties
Hydrogen bond donors: 0	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.