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MMsINC code: MMs03581180

Type: Ionized
Formula: C₁₇H₂₀NO₂S₂+

SMILES:

s1cc(cc1)C([NH+]1CCCC1C(O)=O)c1ccc(SC)cc1

InChI:

InChI=1/C17H19NO2S2/c1-21-14-6-4-12(5-7-14)16(13-8-10-22-11-13)18-9-2-3-15(18)17(19)20/h4-8,10-11,15-16H,2-3,9H2,1H3,(H,19,20)/p+1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7555 kcal/mol

Physical Properties
Molecular Weight: 334.484 g/mol	logS: -4.22321	SlogP: 2.7868	Reactive groups: 0

Topological Properties
Globularity: 0.169713	Sterimol/B1: 3.52368	Sterimol/B2: 4.73043	Sterimol/B3: 5.06594
Sterimol/B4: 7.6174	Sterimol/L: 14.9245

Surface and Volume Properties
Accessible surface: 559.157	Positive charged surface: 309.322	Negative charged surface: 249.835	Volume: 319.625
Hydrophobic surface: 439.061	Hydrophilic surface: 120.096

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03581179
PUBCHEM-ZINC06175112