MMsINC Database Search


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MMsINC code: MMs00514776

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccccc1)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H22N2O5S/c1-20(13-18(21)19-12-14-7-5-4-6-8-14)26(22,23)15-9-10-16(24-2)17(11-15)25-3/h4-11H,12-13H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2423 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -3.33967	SlogP: 1.9071	Reactive groups: 0

Topological Properties
Globularity: 0.0436349	Sterimol/B1: 2.23729	Sterimol/B2: 3.02218	Sterimol/B3: 4.70434
Sterimol/B4: 8.30485	Sterimol/L: 18.5002

Surface and Volume Properties
Accessible surface: 649.945	Positive charged surface: 449.839	Negative charged surface: 200.106	Volume: 348.5
Hydrophobic surface: 533.94	Hydrophilic surface: 116.005

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.