MMsINC Database Search


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

MMsINC code: MMs02010229

Type: Neutral
Formula: C₂₃H₂₆N₂OS

SMILES:

S(CC(=O)N1CCCC1)c1c2c(n(c1)Cc1cc(ccc1C)C)cccc2

InChI:

InChI=1/C23H26N2OS/c1-17-9-10-18(2)19(13-17)14-25-15-22(20-7-3-4-8-21(20)25)27-16-23(26)24-11-5-6-12-24/h3-4,7-10,13,15H,5-6,11-12,14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1773 kcal/mol

Physical Properties
Molecular Weight: 378.54 g/mol	logS: -5.92489	SlogP: 5.28734	Reactive groups: 0

Topological Properties
Globularity: 0.0517643	Sterimol/B1: 2.5104	Sterimol/B2: 3.58569	Sterimol/B3: 4.80584
Sterimol/B4: 8.64294	Sterimol/L: 17.7528

Surface and Volume Properties
Accessible surface: 665.208	Positive charged surface: 415.296	Negative charged surface: 244.297	Volume: 385.5
Hydrophobic surface: 581.919	Hydrophilic surface: 83.289

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.