MMsINC Database Search


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

MMsINC code: MMs01236773

Type: Ionized
Formula: C₁₉H₂₅N₂O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC)c1ccc(Oc2ccccc2OC)cc1

InChI:

InChI=1/C19H24N2O4S/c1-3-20-12-14-21(15-13-20)26(22,23)17-10-8-16(9-11-17)25-19-7-5-4-6-18(19)24-2/h4-11H,3,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7183 kcal/mol

Physical Properties
Molecular Weight: 377.485 g/mol	logS: -3.48108	SlogP: 1.3966	Reactive groups: 0

Topological Properties
Globularity: 0.0869877	Sterimol/B1: 2.52853	Sterimol/B2: 3.48216	Sterimol/B3: 4.5939
Sterimol/B4: 8.76409	Sterimol/L: 16.7916

Surface and Volume Properties
Accessible surface: 641.912	Positive charged surface: 441.486	Negative charged surface: 200.426	Volume: 361.875
Hydrophobic surface: 523.166	Hydrophilic surface: 118.746

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs01236772
ENAMINE-ZINC00953567