MMsINC Database Search


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MMsINC code: MMs00169092

Type: Neutral
Formula: C₁₆H₂₂N₂O₇S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(OCC)=O)c1ccc(OCC(OC)=O)cc1

InChI:

InChI=1/C16H22N2O7S/c1-3-24-16(20)17-8-10-18(11-9-17)26(21,22)14-6-4-13(5-7-14)25-12-15(19)23-2/h4-7H,3,8-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.347 kcal/mol

Physical Properties
Molecular Weight: 386.425 g/mol	logS: -2.37644	SlogP: 0.7012	Reactive groups: 1

Topological Properties
Globularity: 0.0658392	Sterimol/B1: 2.20908	Sterimol/B2: 3.62396	Sterimol/B3: 4.80102
Sterimol/B4: 7.90143	Sterimol/L: 20.599

Surface and Volume Properties
Accessible surface: 655.493	Positive charged surface: 463.793	Negative charged surface: 191.7	Volume: 338.125
Hydrophobic surface: 488.061	Hydrophilic surface: 167.432

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.