MMsINC Database Search


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MMsINC code: MMs00863141

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccccc1OC)c1ccccc1OC)C

InChI:

InChI=1/C18H22N2O5S/c1-24-16-10-6-4-8-14(16)12-19-18(21)13-20(26(3,22)23)15-9-5-7-11-17(15)25-2/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)=102.457 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -3.33967	SlogP: 2.0526	Reactive groups: 0

Topological Properties
Globularity: 0.146805	Sterimol/B1: 2.28831	Sterimol/B2: 4.322	Sterimol/B3: 4.96763
Sterimol/B4: 8.32783	Sterimol/L: 15.3313

Surface and Volume Properties
Accessible surface: 629.58	Positive charged surface: 422.376	Negative charged surface: 207.204	Volume: 347.75
Hydrophobic surface: 534.405	Hydrophilic surface: 95.175

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.