MMsINC Database Search


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MMsINC code: MMs01558236

Type: Ionized
Formula: C₁₄H₂₂NO₂S+

SMILES:

SC(C[NH+]1CCOCC1)COCc1ccccc1

InChI:

InChI=1/C14H21NO2S/c18-14(10-15-6-8-16-9-7-15)12-17-11-13-4-2-1-3-5-13/h1-5,14,18H,6-12H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4605 kcal/mol

Physical Properties
Molecular Weight: 268.401 g/mol	logS: -2.65452	SlogP: 0.6831	Reactive groups: 1

Topological Properties
Globularity: 0.0963468	Sterimol/B1: 2.83183	Sterimol/B2: 3.88863	Sterimol/B3: 4.15984
Sterimol/B4: 6.49094	Sterimol/L: 14.7707

Surface and Volume Properties
Accessible surface: 522.153	Positive charged surface: 378.585	Negative charged surface: 143.567	Volume: 275.625
Hydrophobic surface: 440.74	Hydrophilic surface: 81.413

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

MMs01558235
ENAMINE-ZINC04863549