MMsINC Database Search


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MMsINC code: MMs02848862

Type: Ionized
Formula: C₁₉H₂₆NOS+

SMILES:

S(C)c1ccccc1C(OCC[NH+](C)C)(C)c1ccccc1

InChI:

InChI=1/C19H25NOS/c1-19(21-15-14-20(2)3,16-10-6-5-7-11-16)17-12-8-9-13-18(17)22-4/h5-13H,14-15H2,1-4H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0314 kcal/mol

Physical Properties
Molecular Weight: 316.489 g/mol	logS: -4.49109	SlogP: 3.1446	Reactive groups: 0

Topological Properties
Globularity: 0.243427	Sterimol/B1: 2.12526	Sterimol/B2: 5.82924	Sterimol/B3: 5.84814
Sterimol/B4: 6.8281	Sterimol/L: 13.6932

Surface and Volume Properties
Accessible surface: 556.337	Positive charged surface: 404.328	Negative charged surface: 152.009	Volume: 341
Hydrophobic surface: 483.516	Hydrophilic surface: 72.821

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:

MMs02848861
PUBCHEM-ZINC02010708