MMsINC Database Search


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MMsINC code: MMs00163650

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc2OCCOc2cc1)c1ccccc1C)C

InChI:

InChI=1/C18H20N2O5S/c1-13-5-3-4-6-15(13)20(26(2,22)23)12-18(21)19-14-7-8-16-17(11-14)25-10-9-24-16/h3-8,11H,9-10,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.348 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.70494	SlogP: 2.17092	Reactive groups: 0

Topological Properties
Globularity: 0.0786856	Sterimol/B1: 2.50525	Sterimol/B2: 4.94516	Sterimol/B3: 5.50028
Sterimol/B4: 5.659	Sterimol/L: 16.8015

Surface and Volume Properties
Accessible surface: 599.615	Positive charged surface: 377.977	Negative charged surface: 221.638	Volume: 333.375
Hydrophobic surface: 492.792	Hydrophilic surface: 106.823

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.