MMsINC Database Search


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

MMsINC code: MMs00169072

Type: Neutral
Formula: C₁₅H₂₀N₂O₆S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N)c1ccc(OCC(OC)=O)cc1

InChI:

InChI=1/C15H20N2O6S/c1-22-14(18)10-23-12-2-4-13(5-3-12)24(20,21)17-8-6-11(7-9-17)15(16)19/h2-5,11H,6-10H2,1H3,(H2,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4407 kcal/mol

Physical Properties
Molecular Weight: 356.399 g/mol	logS: -2.34441	SlogP: 0.1244	Reactive groups: 1

Topological Properties
Globularity: 0.0577123	Sterimol/B1: 2.67169	Sterimol/B2: 3.08458	Sterimol/B3: 5.20384
Sterimol/B4: 5.65082	Sterimol/L: 19.8609

Surface and Volume Properties
Accessible surface: 599.12	Positive charged surface: 399.153	Negative charged surface: 199.967	Volume: 310.375
Hydrophobic surface: 389.51	Hydrophilic surface: 209.61

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.