MMsINC Database Search


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

MMsINC code: MMs02010211

Type: Neutral
Formula: C₂₃H₂₆N₂OS

SMILES:

S(CC(=O)N1CCCCC1)c1c2c(n(c1)Cc1ccc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4011 kcal/mol

Physical Properties
Molecular Weight: 378.54 g/mol	logS: -5.65274	SlogP: 5.36902	Reactive groups: 0

Topological Properties
Globularity: 0.0648941	Sterimol/B1: 2.15198	Sterimol/B2: 2.22094	Sterimol/B3: 5.5203
Sterimol/B4: 10.6751	Sterimol/L: 17.3064

Surface and Volume Properties
Accessible surface: 679.27	Positive charged surface: 427.204	Negative charged surface: 245.541	Volume: 384.75
Hydrophobic surface: 599.113	Hydrophilic surface: 80.157

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.