MMsINC Database Search


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MMsINC code: MMs01503323

Type: Neutral
Formula: C₂₄H₂₃NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(Oc1ccccc1Cc1ccccc1)=O

InChI:

InChI=1/C24H23NO5S/c26-24(30-23-12-5-4-9-20(23)17-19-7-2-1-3-8-19)21-10-6-11-22(18-21)31(27,28)25-13-15-29-16-14-25/h1-12,18H,13-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.012 kcal/mol

Physical Properties
Molecular Weight: 437.516 g/mol	logS: -5.50691	SlogP: 3.51747	Reactive groups: 0

Topological Properties
Globularity: 0.139023	Sterimol/B1: 2.43383	Sterimol/B2: 4.47832	Sterimol/B3: 5.01242
Sterimol/B4: 9.17747	Sterimol/L: 16.5

Surface and Volume Properties
Accessible surface: 685.178	Positive charged surface: 411.962	Negative charged surface: 273.216	Volume: 402.375
Hydrophobic surface: 592.163	Hydrophilic surface: 93.015

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.