MMsINC Database Search


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

MMsINC code: MMs00724844

Type: Neutral
Formula: C₂₂H₂₁NOS

SMILES:

S(Cc1ccccc1)CCNC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H21NOS/c24-22(23-15-16-25-17-18-7-3-1-4-8-18)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14H,15-17H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8003 kcal/mol

Physical Properties
Molecular Weight: 347.482 g/mol	logS: -6.71717	SlogP: 5.2832	Reactive groups: 0

Topological Properties
Globularity: 0.0168096	Sterimol/B1: 3.61721	Sterimol/B2: 3.61775	Sterimol/B3: 4.57918
Sterimol/B4: 4.61919	Sterimol/L: 23.2855

Surface and Volume Properties
Accessible surface: 664.228	Positive charged surface: 357.592	Negative charged surface: 295.838	Volume: 355.25
Hydrophobic surface: 586.609	Hydrophilic surface: 77.619

Pharmacophoric Properties
Hydrogen bond donors: 1	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.