MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02520862

Type: Ionized
Formula: C₁₄H₂₆N₃O₂S₂+

SMILES:

s1cccc1C([NH+]1CCN(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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6859 kcal/mol

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

Topological Properties
Globularity: 0.254304	Sterimol/B1: 2.33017	Sterimol/B2: 3.47227	Sterimol/B3: 5.04476
Sterimol/B4: 9.12714	Sterimol/L: 12.7649

Surface and Volume Properties
Accessible surface: 543.619	Positive charged surface: 391.712	Negative charged surface: 151.907	Volume: 317.25
Hydrophobic surface: 445.359	Hydrophilic surface: 98.26

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:

MMs02520861
NIH-ZINC00251834