MMsINC Database Search


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

MMsINC code: MMs02495219

Type: Ionized
Formula: C₁₆H₂₀NOS+

SMILES:

s1c2c(cc1)C(OCC[NH+](CC2)C)c1ccccc1

InChI:

InChI=1/C16H19NOS/c1-17-9-7-15-14(8-12-19-15)16(18-11-10-17)13-5-3-2-4-6-13/h2-6,8,12,16H,7,9-11H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2942 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -3.13302	SlogP: 2.02037	Reactive groups: 0

Topological Properties
Globularity: 0.206993	Sterimol/B1: 2.62412	Sterimol/B2: 3.50022	Sterimol/B3: 4.39737
Sterimol/B4: 7.0021	Sterimol/L: 13.6702

Surface and Volume Properties
Accessible surface: 491.038	Positive charged surface: 334.78	Negative charged surface: 156.258	Volume: 278.625
Hydrophobic surface: 453.969	Hydrophilic surface: 37.069

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:

MMs02495218
NCID-ZINC05759113