MMsINC Database Search


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MMsINC code: MMs00428081

Type: Ionized
Formula: C₁₆H₂₇N₂O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC)c1cc(OCC)c(OCC)cc1

InChI:

InChI=1/C16H26N2O4S/c1-4-17-9-11-18(12-10-17)23(19,20)14-7-8-15(21-5-2)16(13-14)22-6-3/h7-8,13H,4-6,9-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.911 kcal/mol

Physical Properties
Molecular Weight: 343.468 g/mol	logS: -2.40317	SlogP: 0.3931	Reactive groups: 0

Topological Properties
Globularity: 0.291665	Sterimol/B1: 2.44533	Sterimol/B2: 3.2059	Sterimol/B3: 7.75432
Sterimol/B4: 8.01109	Sterimol/L: 13.6553

Surface and Volume Properties
Accessible surface: 603.988	Positive charged surface: 448.701	Negative charged surface: 155.287	Volume: 333.25
Hydrophobic surface: 443.929	Hydrophilic surface: 160.059

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

search links for this molecule:

Parent related molecule:

MMs00428080
ASINEX-ZINC04999121