MMsINC Database Search


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

MMsINC code: MMs00897564

Type: Neutral
Formula: C₂₂H₃₃N₃O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ccc(cc1)C)N1CCC2(OCCO2)CC1

InChI:

InChI=1/C22H33N3O5S/c1-18-2-4-19(5-3-18)6-11-23-21(26)20-7-12-24(13-8-20)31(27,28)25-14-9-22(10-15-25)29-16-17-30-22/h2-5,20H,6-17H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4806 kcal/mol

Physical Properties
Molecular Weight: 451.588 g/mol	logS: -3.07463	SlogP: 1.44939	Reactive groups: 0

Topological Properties
Globularity: 0.030675	Sterimol/B1: 3.87523	Sterimol/B2: 3.99489	Sterimol/B3: 4.33995
Sterimol/B4: 4.46723	Sterimol/L: 24.9397

Surface and Volume Properties
Accessible surface: 748.219	Positive charged surface: 543.005	Negative charged surface: 205.214	Volume: 428.625
Hydrophobic surface: 648.164	Hydrophilic surface: 100.055

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.