MMsINC Database Search


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

MMsINC code: MMs01329341

Type: Neutral
Formula: C₁₇H₂₀N₂O₆S

SMILES:

S1(=O)(=O)N(CC(=O)N2CC(CCC2)C(OCC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C17H20N2O6S/c1-2-25-17(22)12-6-5-9-18(10-12)15(20)11-19-16(21)13-7-3-4-8-14(13)26(19,23)24/h3-4,7-8,12H,2,5-6,9-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.182 kcal/mol

Physical Properties
Molecular Weight: 380.421 g/mol	logS: -2.93729	SlogP: 0.6328	Reactive groups: 0

Topological Properties
Globularity: 0.0656396	Sterimol/B1: 2.03631	Sterimol/B2: 3.8152	Sterimol/B3: 4.07045
Sterimol/B4: 9.27417	Sterimol/L: 16.9423

Surface and Volume Properties
Accessible surface: 619.712	Positive charged surface: 380.504	Negative charged surface: 239.208	Volume: 330
Hydrophobic surface: 438.178	Hydrophilic surface: 181.534

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.