MMsINC Database Search


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

MMsINC code: MMs01304920

Type: Neutral
Formula: C₁₇H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)NCCC[NH+](C)C

InChI:

InChI=1/C17H27N3O3S/c1-19(2)11-7-10-18-17(21)15-8-6-9-16(14-15)24(22,23)20-12-4-3-5-13-20/h6,8-9,14H,3-5,7,10-13H2,1-2H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5933 kcal/mol

Physical Properties
Molecular Weight: 354.495 g/mol	logS: -2.27399	SlogP: 0.1256	Reactive groups: 0

Topological Properties
Globularity: 0.0815826	Sterimol/B1: 3.00631	Sterimol/B2: 4.13267	Sterimol/B3: 4.40127
Sterimol/B4: 6.21846	Sterimol/L: 17.3263

Surface and Volume Properties
Accessible surface: 624.934	Positive charged surface: 476.271	Negative charged surface: 148.663	Volume: 349
Hydrophobic surface: 459.946	Hydrophilic surface: 164.988

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules

MMs01304921
ENAMINE-ZINC03202876