MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03460461

Type: Ionized
Formula: C₁₉H₂₄NOS+

SMILES:

S1Cc2c(cccc2)C(OCCC[NH+](C)C)c2c1cccc2

InChI:

InChI=1/C19H23NOS/c1-20(2)12-7-13-21-19-16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,19H,7,12-14H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3019 kcal/mol

Physical Properties
Molecular Weight: 314.473 g/mol	logS: -4.48805	SlogP: 3.2948	Reactive groups: 0

Topological Properties
Globularity: 0.174454	Sterimol/B1: 3.16324	Sterimol/B2: 5.1973	Sterimol/B3: 5.28618
Sterimol/B4: 7.84046	Sterimol/L: 13.5006

Surface and Volume Properties
Accessible surface: 579.281	Positive charged surface: 407.434	Negative charged surface: 171.848	Volume: 328.5
Hydrophobic surface: 474.339	Hydrophilic surface: 104.942

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:

MMs03460460
PUBCHEM-ZINC05957737