MMsINC Database Search


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

MMsINC code: MMs02840398

Type: Ionized
Formula: C₁₆H₂₆NO₂S+

SMILES:

S(CCC)c1cc(ccc1)C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C16H25NO2S/c1-4-12-20-15-9-7-8-14(13-15)16(18)19-11-10-17(5-2)6-3/h7-9,13H,4-6,10-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7847 kcal/mol

Physical Properties
Molecular Weight: 296.455 g/mol	logS: -3.84491	SlogP: 2.2702	Reactive groups: 0

Topological Properties
Globularity: 0.0340592	Sterimol/B1: 2.90562	Sterimol/B2: 4.06637	Sterimol/B3: 4.25193
Sterimol/B4: 4.26546	Sterimol/L: 19.9559

Surface and Volume Properties
Accessible surface: 592.98	Positive charged surface: 416.27	Negative charged surface: 176.71	Volume: 314.75
Hydrophobic surface: 435.668	Hydrophilic surface: 157.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02840397
PUBCHEM-ZINC01997801