MMsINC Database Search


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

MMsINC code: MMs02866230

Type: Ionized
Formula: C₂₃H₂₈NO₂S+

SMILES:

S1Cc2c(cccc2)\C(\c2c1cccc2)=C\CC[NH+](CCCOC(=O)C)C

InChI:

InChI=1/C23H27NO2S/c1-18(25)26-16-8-15-24(2)14-7-12-21-20-10-4-3-9-19(20)17-27-23-13-6-5-11-22(21)23/h3-6,9-13H,7-8,14-17H2,1-2H3/p+1/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7555 kcal/mol

Physical Properties
Molecular Weight: 382.548 g/mol	logS: -5.15827	SlogP: 3.66569	Reactive groups: 0

Topological Properties
Globularity: 0.0853924	Sterimol/B1: 3.13065	Sterimol/B2: 5.20658	Sterimol/B3: 5.50749
Sterimol/B4: 5.77522	Sterimol/L: 19.7584

Surface and Volume Properties
Accessible surface: 699.02	Positive charged surface: 466.162	Negative charged surface: 232.858	Volume: 394.375
Hydrophobic surface: 575.084	Hydrophilic surface: 123.936

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:

MMs02866229
PUBCHEM-ZINC02049819