MMsINC Database Search


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

MMsINC code: MMs00967966

Type: Neutral
Formula: C₂₂H₂₈N₂OS

SMILES:

S(CC(=O)N(C)C1CCCCC1)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C22H28N2OS/c1-24(16-9-3-2-4-10-16)21(25)15-26-22-17-11-5-7-13-19(17)23-20-14-8-6-12-18(20)22/h5,7,11,13,16H,2-4,6,8-10,12,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.347 kcal/mol

Physical Properties
Molecular Weight: 368.545 g/mol	logS: -5.62135	SlogP: 4.99674	Reactive groups: 0

Topological Properties
Globularity: 0.0494551	Sterimol/B1: 2.01365	Sterimol/B2: 5.42146	Sterimol/B3: 5.76538
Sterimol/B4: 6.40911	Sterimol/L: 17.1256

Surface and Volume Properties
Accessible surface: 648.336	Positive charged surface: 458.903	Negative charged surface: 185.711	Volume: 370.875
Hydrophobic surface: 581.651	Hydrophilic surface: 66.685

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.