MMsINC Database Search


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

MMsINC code: MMs02612895

Type: Ionized
Formula: C₁₅H₂₆N₃O₂S+

SMILES:

S(=O)(=O)(N(CCC)C1CC[NH+](CC1)C)c1ccc(N)cc1

InChI:

InChI=1/C15H25N3O2S/c1-3-10-18(14-8-11-17(2)12-9-14)21(19,20)15-6-4-13(16)5-7-15/h4-7,14H,3,8-12,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1435 kcal/mol

Physical Properties
Molecular Weight: 312.458 g/mol	logS: -1.97418	SlogP: 0.3466	Reactive groups: 0

Topological Properties
Globularity: 0.17952	Sterimol/B1: 2.33369	Sterimol/B2: 2.35156	Sterimol/B3: 5.87323
Sterimol/B4: 9.90326	Sterimol/L: 13.1852

Surface and Volume Properties
Accessible surface: 547.11	Positive charged surface: 404.339	Negative charged surface: 142.771	Volume: 312.625
Hydrophobic surface: 364.172	Hydrophilic surface: 182.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02612894
PEAKDALE-ZINC01502763