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MMsINC code: MMs01260669

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S₂

SMILES:

s1c(ccc1S(=O)(=O)N1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C16H20N2O2S2/c1-14-7-8-16(21-14)22(19,20)18-11-9-17(10-12-18)13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2509 kcal/mol

Physical Properties
Molecular Weight: 336.48 g/mol	logS: -3.39147	SlogP: 2.82942	Reactive groups: 0

Topological Properties
Globularity: 0.104699	Sterimol/B1: 2.66343	Sterimol/B2: 3.34898	Sterimol/B3: 5.66825
Sterimol/B4: 5.756	Sterimol/L: 16.7946

Surface and Volume Properties
Accessible surface: 570.892	Positive charged surface: 341.176	Negative charged surface: 229.716	Volume: 311
Hydrophobic surface: 508.157	Hydrophilic surface: 62.735

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

MMs01260670
ENAMINE-ZINC02628628