MMsINC Database Search


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MMsINC code: MMs00437351

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(OCC(=O)NC(COC)C)cc1

InChI:

InChI=1/C17H26N2O5S/c1-14(12-23-2)18-17(20)13-24-15-6-8-16(9-7-15)25(21,22)19-10-4-3-5-11-19/h6-9,14H,3-5,10-13H2,1-2H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2372 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -2.74539	SlogP: 1.3911	Reactive groups: 0

Topological Properties
Globularity: 0.0341057	Sterimol/B1: 3.27238	Sterimol/B2: 3.79242	Sterimol/B3: 4.08878
Sterimol/B4: 6.19942	Sterimol/L: 19.9838

Surface and Volume Properties
Accessible surface: 657.753	Positive charged surface: 475.659	Negative charged surface: 182.094	Volume: 346.75
Hydrophobic surface: 530.843	Hydrophilic surface: 126.91

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.