MMsINC Database Search


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MMsINC code: MMs00122464

Type: Ionized
Formula: C₁₆H₂₇N₂O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C(CC)CC)c1ccc(OC)cc1

InChI:

InChI=1/C16H26N2O3S/c1-4-14(5-2)17-10-12-18(13-11-17)22(19,20)16-8-6-15(21-3)7-9-16/h6-9,14H,4-5,10-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4913 kcal/mol

Physical Properties
Molecular Weight: 327.469 g/mol	logS: -2.42912	SlogP: 0.773	Reactive groups: 0

Topological Properties
Globularity: 0.109912	Sterimol/B1: 2.37271	Sterimol/B2: 3.52226	Sterimol/B3: 4.18821
Sterimol/B4: 8.24902	Sterimol/L: 16.5207

Surface and Volume Properties
Accessible surface: 581.353	Positive charged surface: 417.14	Negative charged surface: 164.213	Volume: 324.875
Hydrophobic surface: 456.925	Hydrophilic surface: 124.428

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00122463
ASINEX-ZINC00350340