MMsINC Database Search


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

MMsINC code: MMs03186424

Type: Ionized
Formula: C₁₅H₂₈N₃O₂S₂+

SMILES:

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

InChI:

InChI=1/C15H27N3O2S2/c1-4-17-8-10-18(11-9-17)15(14-7-6-12-21-14)13(3)16-22(19,20)5-2/h6-7,12-13,15-16H,4-5,8-11H2,1-3H3/p+1/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5022 kcal/mol

Physical Properties
Molecular Weight: 346.54 g/mol	logS: -1.87543	SlogP: 0.4329	Reactive groups: 0

Topological Properties
Globularity: 0.139465	Sterimol/B1: 3.34813	Sterimol/B2: 3.56552	Sterimol/B3: 4.82813
Sterimol/B4: 8.93982	Sterimol/L: 15.4379

Surface and Volume Properties
Accessible surface: 591.167	Positive charged surface: 397.317	Negative charged surface: 193.849	Volume: 336.125
Hydrophobic surface: 439.735	Hydrophilic surface: 151.432

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:

MMs03186423
PUBCHEM-ZINC04960309