MMsINC Database Search


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

MMsINC code: MMs00194446

Type: Neutral
Formula: C₂₂H₃₀N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NC(C(C)C)C(C)C)c1ccccc1)C

InChI:

InChI=1/C22H30N2O3S/c1-16(2)21(17(3)4)23-22(25)19-13-11-18(12-14-19)15-24(28(5,26)27)20-9-7-6-8-10-20/h6-14,16-17,21H,15H2,1-5H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4981 kcal/mol

Physical Properties
Molecular Weight: 402.559 g/mol	logS: -4.67397	SlogP: 4.3296	Reactive groups: 0

Topological Properties
Globularity: 0.134085	Sterimol/B1: 3.77501	Sterimol/B2: 4.88697	Sterimol/B3: 5.0301
Sterimol/B4: 5.65928	Sterimol/L: 16.3265

Surface and Volume Properties
Accessible surface: 662.824	Positive charged surface: 389.619	Negative charged surface: 273.205	Volume: 399.5
Hydrophobic surface: 502.481	Hydrophilic surface: 160.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.