MMsINC Database Search


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MMsINC code: MMs02523135

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCCC1)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H26N2O5S/c1-19(12-17(20)18-13-7-5-4-6-8-13)25(21,22)14-9-10-15(23-2)16(11-14)24-3/h9-11,13H,4-8,12H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1989 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -3.04291	SlogP: 1.7732	Reactive groups: 0

Topological Properties
Globularity: 0.0337491	Sterimol/B1: 2.24854	Sterimol/B2: 2.54348	Sterimol/B3: 4.53249
Sterimol/B4: 7.37451	Sterimol/L: 18.5578

Surface and Volume Properties
Accessible surface: 638.677	Positive charged surface: 488.611	Negative charged surface: 150.066	Volume: 342
Hydrophobic surface: 533.4	Hydrophilic surface: 105.277

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.