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MMsINC code: MMs00078150

Type: Neutral
Formula: C₁₅H₁₇FN₂O₂S₂

SMILES:

s1cccc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

InChI:

InChI=1/C15H17FN2O2S2/c16-13-3-5-15(6-4-13)22(19,20)18-9-7-17(8-10-18)12-14-2-1-11-21-14/h1-6,11H,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5335 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -3.21472	SlogP: 2.6601	Reactive groups: 0

Topological Properties
Globularity: 0.156111	Sterimol/B1: 3.20444	Sterimol/B2: 4.01621	Sterimol/B3: 4.44038
Sterimol/B4: 6.21421	Sterimol/L: 14.9001

Surface and Volume Properties
Accessible surface: 539.234	Positive charged surface: 287.953	Negative charged surface: 251.281	Volume: 295.375
Hydrophobic surface: 474.787	Hydrophilic surface: 64.447

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

MMs00078151
ASINEX-ZINC00120014