MMsINC Database Search


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MMsINC code: MMs00441116

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCC1OCCC1)CC)c1ccc(OCC)cc1

InChI:

InChI=1/C17H26N2O5S/c1-3-19(13-17(20)18-12-15-6-5-11-24-15)25(21,22)16-9-7-14(8-10-16)23-4-2/h7-10,15H,3-6,11-13H2,1-2H3,(H,18,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5618 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -2.87083	SlogP: 1.3911	Reactive groups: 0

Topological Properties
Globularity: 0.0488614	Sterimol/B1: 2.35878	Sterimol/B2: 2.49929	Sterimol/B3: 5.86259
Sterimol/B4: 6.68575	Sterimol/L: 20.7166

Surface and Volume Properties
Accessible surface: 655.077	Positive charged surface: 454.919	Negative charged surface: 200.158	Volume: 348.375
Hydrophobic surface: 500.2	Hydrophilic surface: 154.877

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.