MMsINC Database Search


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MMsINC code: MMs03316393

Type: Ionized
Formula: C₁₆H₁₈NO₃S-

SMILES:

s1cc(nc1-c1ccc(OCCCCC)cc1)CC(=O)[O-]

InChI:

InChI=1/C16H19NO3S/c1-2-3-4-9-20-14-7-5-12(6-8-14)16-17-13(11-21-16)10-15(18)19/h5-8,11H,2-4,9-10H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.513 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -4.99421	SlogP: 2.67147	Reactive groups: 0

Topological Properties
Globularity: 0.012783	Sterimol/B1: 2.96701	Sterimol/B2: 2.98953	Sterimol/B3: 3.31778
Sterimol/B4: 5.87916	Sterimol/L: 20.6832

Surface and Volume Properties
Accessible surface: 586.176	Positive charged surface: 345.6	Negative charged surface: 240.576	Volume: 292.625
Hydrophobic surface: 456.579	Hydrophilic surface: 129.597

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs03316392
PUBCHEM-ZINC05592341