MMsINC Database Search


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MMsINC code: MMs00435510

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NC(C)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H26N2O5S/c1-12(2)18-17(20)13-6-5-9-19(11-13)25(21,22)14-7-8-15(23-3)16(10-14)24-4/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8792 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -2.53505	SlogP: 1.6291	Reactive groups: 0

Topological Properties
Globularity: 0.059121	Sterimol/B1: 1.969	Sterimol/B2: 3.87487	Sterimol/B3: 6.13412
Sterimol/B4: 6.40882	Sterimol/L: 17.5099

Surface and Volume Properties
Accessible surface: 633.337	Positive charged surface: 461.898	Negative charged surface: 171.439	Volume: 345.5
Hydrophobic surface: 487.482	Hydrophilic surface: 145.855

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.