MMsINC Database Search


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

MMsINC code: MMs00797209

Type: Ionized
Formula: C₁₆H₂₅N₂O₃S+

SMILES:

S(Cc1ccc(OC)cc1)CC(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C16H24N2O3S/c1-20-15-4-2-14(3-5-15)12-22-13-16(19)17-6-7-18-8-10-21-11-9-18/h2-5H,6-13H2,1H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6849 kcal/mol

Physical Properties
Molecular Weight: 325.453 g/mol	logS: -2.73825	SlogP: 0.2261	Reactive groups: 0

Topological Properties
Globularity: 0.0322925	Sterimol/B1: 2.44664	Sterimol/B2: 3.25532	Sterimol/B3: 4.08081
Sterimol/B4: 6.46519	Sterimol/L: 20.6974

Surface and Volume Properties
Accessible surface: 625.612	Positive charged surface: 488.615	Negative charged surface: 136.997	Volume: 322.5
Hydrophobic surface: 500.109	Hydrophilic surface: 125.503

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:

Parent related molecule:

MMs00797208
CHEMBRIDGE-ZINC04839529