MMsINC Database Search


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MMsINC code: MMs02424890

Type: Ionized
Formula: C₁₅H₁₈NO₂S+

SMILES:

s1c2c(cc1C(OC1CCC[NH+](C1)C)=O)cccc2

InChI:

InChI=1/C15H17NO2S/c1-16-8-4-6-12(10-16)18-15(17)14-9-11-5-2-3-7-13(11)19-14/h2-3,5,7,9,12H,4,6,8,10H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2708 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -3.84584	SlogP: 1.7352	Reactive groups: 0

Topological Properties
Globularity: 0.0468234	Sterimol/B1: 2.45962	Sterimol/B2: 2.52652	Sterimol/B3: 4.23137
Sterimol/B4: 5.83505	Sterimol/L: 16.1956

Surface and Volume Properties
Accessible surface: 521.012	Positive charged surface: 348.212	Negative charged surface: 167.003	Volume: 268.625
Hydrophobic surface: 442.7	Hydrophilic surface: 78.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02424889
NCID-ZINC04990948