MMsINC Database Search


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MMsINC code: MMs03305740

Type: Ionized
Formula: C₁₅H₂₄NO₂S+

SMILES:

S(C(C(OCCC)=O)c1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C15H23NO2S/c1-4-11-18-15(17)14(19-12-10-16(2)3)13-8-6-5-7-9-13/h5-9,14H,4,10-12H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5932 kcal/mol

Physical Properties
Molecular Weight: 282.428 g/mol	logS: -3.16097	SlogP: 1.6541	Reactive groups: 0

Topological Properties
Globularity: 0.09287	Sterimol/B1: 2.3686	Sterimol/B2: 3.64518	Sterimol/B3: 4.20007
Sterimol/B4: 8.58834	Sterimol/L: 16.7871

Surface and Volume Properties
Accessible surface: 589.298	Positive charged surface: 436.009	Negative charged surface: 153.289	Volume: 299.75
Hydrophobic surface: 454.167	Hydrophilic surface: 135.131

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:

MMs03305739
PUBCHEM-ZINC05555272