MMsINC Database Search


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MMsINC code: MMs01039226

Type: Neutral
Formula: C₁₈H₂₆N₂O₆S

SMILES:

S(=O)(=O)(N1CCC(NC(OC(C)(C)C)=O)CC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C18H26N2O6S/c1-18(2,3)26-17(21)19-13-6-8-20(9-7-13)27(22,23)14-4-5-15-16(12-14)25-11-10-24-15/h4-5,12-13H,6-11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0649 kcal/mol

Physical Properties
Molecular Weight: 398.48 g/mol	logS: -3.33144	SlogP: 2.1356	Reactive groups: 0

Topological Properties
Globularity: 0.0973448	Sterimol/B1: 2.94835	Sterimol/B2: 4.69873	Sterimol/B3: 5.6422
Sterimol/B4: 6.13602	Sterimol/L: 17.1878

Surface and Volume Properties
Accessible surface: 646.34	Positive charged surface: 452.308	Negative charged surface: 194.032	Volume: 357.5
Hydrophobic surface: 471.019	Hydrophilic surface: 175.321

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

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Ions/Tautomers related molecules: no related molecules available.