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MMsINC code: MMs01725385

Type: Ionized
Formula: C₁₇H₂₇N₂O₄S+

SMILES:

S(=O)(=O)(CC)c1cc(C(=O)NCC2[NH+](CCC2)CC)c(OC)cc1

InChI:

InChI=1/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.15 kcal/mol

Physical Properties
Molecular Weight: 355.479 g/mol	logS: -2.80238	SlogP: 0.2858	Reactive groups: 0

Topological Properties
Globularity: 0.0515982	Sterimol/B1: 3.33718	Sterimol/B2: 4.18764	Sterimol/B3: 5.53246
Sterimol/B4: 6.3884	Sterimol/L: 17.0904

Surface and Volume Properties
Accessible surface: 633.315	Positive charged surface: 460.438	Negative charged surface: 172.878	Volume: 345.375
Hydrophobic surface: 477.425	Hydrophilic surface: 155.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01725384
FDA-ZINC00967922