MMsINC Database Search


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

MMsINC code: MMs01517787

Type: Ionized
Formula: C₁₆H₂₅N₃O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C[NH+]1CCCCC1C

InChI:

InChI=1/C16H25N3O3S/c1-13-4-2-3-11-19(13)12-16(20)18-10-9-14-5-7-15(8-6-14)23(17,21)22/h5-8,13H,2-4,9-12H2,1H3,(H3,17,18,20,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0244 kcal/mol

Physical Properties
Molecular Weight: 339.46 g/mol	logS: -2.79834	SlogP: -0.22583	Reactive groups: 0

Topological Properties
Globularity: 0.0351047	Sterimol/B1: 2.17867	Sterimol/B2: 3.42199	Sterimol/B3: 3.95727
Sterimol/B4: 6.8411	Sterimol/L: 19.6136

Surface and Volume Properties
Accessible surface: 622.618	Positive charged surface: 391.598	Negative charged surface: 231.021	Volume: 326
Hydrophobic surface: 440.583	Hydrophilic surface: 182.035

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs01517785
ENAMINE-ZINC03583752