MMsINC Database Search


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MMsINC code: MMs02520856

Type: Ionized
Formula: C₁₄H₂₆N₃O₂S₂+

SMILES:

s1cccc1C(N1CC[NH+](CC1)C)C(NS(=O)(=O)CC)C

InChI:

InChI=1/C14H25N3O2S2/c1-4-21(18,19)15-12(2)14(13-6-5-11-20-13)17-9-7-16(3)8-10-17/h5-6,11-12,14-15H,4,7-10H2,1-3H3/p+1/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1714 kcal/mol

Physical Properties
Molecular Weight: 332.513 g/mol	logS: -1.54822	SlogP: 0.0428	Reactive groups: 0

Topological Properties
Globularity: 0.157211	Sterimol/B1: 2.53125	Sterimol/B2: 3.95977	Sterimol/B3: 5.34401
Sterimol/B4: 6.62095	Sterimol/L: 15.3832

Surface and Volume Properties
Accessible surface: 558.74	Positive charged surface: 391.836	Negative charged surface: 166.904	Volume: 320
Hydrophobic surface: 403.033	Hydrophilic surface: 155.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02520855
NIH-ZINC00251822