MMsINC Database Search


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MMsINC code: MMs00398672

Type: Neutral
Formula: C₁₇H₂₆N₂O₆S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCOC)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H26N2O6S/c1-23-11-8-18-17(20)13-6-9-19(10-7-13)26(21,22)14-4-5-15(24-2)16(12-14)25-3/h4-5,12-13H,6-11H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0127 kcal/mol

Physical Properties
Molecular Weight: 386.469 g/mol	logS: -2.02327	SlogP: 0.8671	Reactive groups: 0

Topological Properties
Globularity: 0.161735	Sterimol/B1: 4.36842	Sterimol/B2: 4.4181	Sterimol/B3: 5.54703
Sterimol/B4: 7.56222	Sterimol/L: 15.6576

Surface and Volume Properties
Accessible surface: 648.023	Positive charged surface: 513.22	Negative charged surface: 134.803	Volume: 353.375
Hydrophobic surface: 528.545	Hydrophilic surface: 119.478

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.