MMsINC Database Search


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MMsINC code: MMs03319681

Type: Ionized
Formula: C₁₈H₂₀NO₂S+

SMILES:

S1c2c(cc(OCCC[NH+](C)C)cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C18H19NO2S/c1-19(2)10-5-11-21-13-8-9-17-15(12-13)18(20)14-6-3-4-7-16(14)22-17/h3-4,6-9,12H,5,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8692 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -4.18739	SlogP: 2.2956	Reactive groups: 0

Topological Properties
Globularity: 0.014068	Sterimol/B1: 2.36502	Sterimol/B2: 2.84834	Sterimol/B3: 3.95768
Sterimol/B4: 6.0802	Sterimol/L: 19.8226

Surface and Volume Properties
Accessible surface: 586.012	Positive charged surface: 403.071	Negative charged surface: 182.942	Volume: 309.25
Hydrophobic surface: 454.887	Hydrophilic surface: 131.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03319680
PUBCHEM-ZINC05599676