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MMsINC code: MMs01307828

Type: Ionized
Formula: C₁₇H₂₃N₂O₂S₂+

SMILES:

s1cccc1C([NH+]1CCCC1)C(NS(=O)(=O)c1ccccc1)C

InChI:

InChI=1/C17H22N2O2S2/c1-14(18-23(20,21)15-8-3-2-4-9-15)17(16-10-7-13-22-16)19-11-5-6-12-19/h2-4,7-10,13-14,17-18H,5-6,11-12H2,1H3/p+1/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1097 kcal/mol

Physical Properties
Molecular Weight: 351.515 g/mol	logS: -3.55052	SlogP: 1.9304	Reactive groups: 0

Topological Properties
Globularity: 0.255086	Sterimol/B1: 1.969	Sterimol/B2: 4.90359	Sterimol/B3: 6.63147
Sterimol/B4: 6.76792	Sterimol/L: 13.9827

Surface and Volume Properties
Accessible surface: 556.645	Positive charged surface: 337.862	Negative charged surface: 218.783	Volume: 332.625
Hydrophobic surface: 471.68	Hydrophilic surface: 84.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01307827
ENAMINE-ZINC03211571