MMsINC Database Search


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MMsINC code: MMs02840392

Type: Ionized
Formula: C₁₇H₂₈NO₂S+

SMILES:

S(CCC)c1ccccc1C(OCCC[NH+](CC)CC)=O

InChI:

InChI=1/C17H27NO2S/c1-4-14-21-16-11-8-7-10-15(16)17(19)20-13-9-12-18(5-2)6-3/h7-8,10-11H,4-6,9,12-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1948 kcal/mol

Physical Properties
Molecular Weight: 310.482 g/mol	logS: -4.04668	SlogP: 2.6603	Reactive groups: 0

Topological Properties
Globularity: 0.100687	Sterimol/B1: 2.54886	Sterimol/B2: 3.00315	Sterimol/B3: 5.25201
Sterimol/B4: 9.82112	Sterimol/L: 15.4413

Surface and Volume Properties
Accessible surface: 639.311	Positive charged surface: 449.057	Negative charged surface: 190.254	Volume: 333.125
Hydrophobic surface: 504.62	Hydrophilic surface: 134.691

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02840391
PUBCHEM-ZINC01997798