MMsINC Database Search


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MMsINC code: MMs00171847

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(=O)(=O)(Cc1ccccc1)c1nc2c(n1CC(OCC)=O)cccc2

InChI:

InChI=1/C18H18N2O4S/c1-2-24-17(21)12-20-16-11-7-6-10-15(16)19-18(20)25(22,23)13-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6262 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -4.9443	SlogP: 3.1061	Reactive groups: 1

Topological Properties
Globularity: 0.062819	Sterimol/B1: 2.07097	Sterimol/B2: 2.64644	Sterimol/B3: 4.09555
Sterimol/B4: 10.3734	Sterimol/L: 16.1423

Surface and Volume Properties
Accessible surface: 585.554	Positive charged surface: 331.924	Negative charged surface: 253.63	Volume: 325.125
Hydrophobic surface: 471.551	Hydrophilic surface: 114.003

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.