MMsINC Database Search


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

MMsINC code: MMs02681213

Type: Ionized
Formula: C₁₈H₂₆N₃O₂S+

SMILES:

S(=O)(=O)(NCC[NH+]1CCCCC1CC)c1c2ncccc2ccc1

InChI:

InChI=1/C18H25N3O2S/c1-2-16-9-3-4-13-21(16)14-12-20-24(22,23)17-10-5-7-15-8-6-11-19-18(15)17/h5-8,10-11,16,20H,2-4,9,12-14H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4245 kcal/mol

Physical Properties
Molecular Weight: 348.491 g/mol	logS: -2.96803	SlogP: 1.3605	Reactive groups: 0

Topological Properties
Globularity: 0.102454	Sterimol/B1: 2.37868	Sterimol/B2: 3.86653	Sterimol/B3: 5.06188
Sterimol/B4: 6.99761	Sterimol/L: 14.7689

Surface and Volume Properties
Accessible surface: 591.039	Positive charged surface: 389.158	Negative charged surface: 196.666	Volume: 342.875
Hydrophobic surface: 472.63	Hydrophilic surface: 118.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02681212
PUBCHEM-ZINC00423545