MMsINC Database Search


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

MMsINC code: MMs01380909

Type: Neutral
Formula: C₂₁H₂₃N₃O₅S₂

SMILES:

S(CC(=O)c1ccccc1OC)c1oc(nn1)-c1cc(S(=O)(=O)N(CC)CC)ccc1

InChI:

InChI=1/C21H23N3O5S2/c1-4-24(5-2)31(26,27)16-10-8-9-15(13-16)20-22-23-21(29-20)30-14-18(25)17-11-6-7-12-19(17)28-3/h6-13H,4-5,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2576 kcal/mol

Physical Properties
Molecular Weight: 461.563 g/mol	logS: -7.69266	SlogP: 3.7507	Reactive groups: 0

Topological Properties
Globularity: 0.0208489	Sterimol/B1: 2.34349	Sterimol/B2: 3.23977	Sterimol/B3: 5.44456
Sterimol/B4: 7.54452	Sterimol/L: 22.5143

Surface and Volume Properties
Accessible surface: 732.429	Positive charged surface: 426.735	Negative charged surface: 305.693	Volume: 410.875
Hydrophobic surface: 502.916	Hydrophilic surface: 229.513

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.