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MMsINC code: MMs02711190

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S₂

SMILES:

s1cccc1S(=O)(=O)N1CC2CN(CC(C1)C2(C)C)Cc1ccccc1

InChI:

InChI=1/C20H26N2O2S2/c1-20(2)17-12-21(11-16-7-4-3-5-8-16)13-18(20)15-22(14-17)26(23,24)19-9-6-10-25-19/h3-10,17-18H,11-15H2,1-2H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.279 kcal/mol

Physical Properties
Molecular Weight: 390.572 g/mol	logS: -4.61179	SlogP: 3.7932	Reactive groups: 0

Topological Properties
Globularity: 0.244013	Sterimol/B1: 2.38079	Sterimol/B2: 2.73015	Sterimol/B3: 5.13632
Sterimol/B4: 10.8273	Sterimol/L: 12.9167

Surface and Volume Properties
Accessible surface: 568.222	Positive charged surface: 357.325	Negative charged surface: 210.898	Volume: 363.625
Hydrophobic surface: 514.768	Hydrophilic surface: 53.454

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02711191
PUBCHEM-ZINC00596304