MMsINC Database Search


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MMsINC code: MMs02840203

Type: Ionized
Formula: C₁₅H₂₄NO₂S+

SMILES:

S(CC)c1cc(ccc1)C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C15H23NO2S/c1-4-16(5-2)10-11-18-15(17)13-8-7-9-14(12-13)19-6-3/h7-9,12H,4-6,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6414 kcal/mol

Physical Properties
Molecular Weight: 282.428 g/mol	logS: -3.64314	SlogP: 1.8801	Reactive groups: 0

Topological Properties
Globularity: 0.051178	Sterimol/B1: 2.4725	Sterimol/B2: 2.80289	Sterimol/B3: 4.91023
Sterimol/B4: 5.97643	Sterimol/L: 17.3492

Surface and Volume Properties
Accessible surface: 575.028	Positive charged surface: 394.486	Negative charged surface: 180.542	Volume: 297.125
Hydrophobic surface: 425.444	Hydrophilic surface: 149.584

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:

MMs02840202
PUBCHEM-ZINC01997643