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MMsINC code: MMs02074916

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S₂

SMILES:

s1cccc1C(N1CCc2c(C1)cccc2)CNS(=O)(=O)CC

InChI:

InChI=1/C17H22N2O2S2/c1-2-23(20,21)18-12-16(17-8-5-11-22-17)19-10-9-14-6-3-4-7-15(14)13-19/h3-8,11,16,18H,2,9-10,12-13H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6917 kcal/mol

Physical Properties
Molecular Weight: 350.507 g/mol	logS: -3.15044	SlogP: 3.14867	Reactive groups: 0

Topological Properties
Globularity: 0.133256	Sterimol/B1: 2.42265	Sterimol/B2: 3.78284	Sterimol/B3: 3.88046
Sterimol/B4: 10.6119	Sterimol/L: 13.8457

Surface and Volume Properties
Accessible surface: 577.635	Positive charged surface: 333.503	Negative charged surface: 244.133	Volume: 325.25
Hydrophobic surface: 488.117	Hydrophilic surface: 89.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02074917
IFLAB-ZINC05153271