MMsINC Database Search


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MMsINC code: MMs01451769

Type: Neutral
Formula: C₁₉H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(Oc1ccccc1)=O

InChI:

InChI=1/C19H21NO5S/c21-19(25-17-4-2-1-3-5-17)11-8-16-6-9-18(10-7-16)26(22,23)20-12-14-24-15-13-20/h1-7,9-10H,8,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7531 kcal/mol

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -3.64737	SlogP: 2.24567	Reactive groups: 0

Topological Properties
Globularity: 0.0257609	Sterimol/B1: 2.54809	Sterimol/B2: 3.54611	Sterimol/B3: 4.00919
Sterimol/B4: 4.65346	Sterimol/L: 20.4734

Surface and Volume Properties
Accessible surface: 642.754	Positive charged surface: 402.52	Negative charged surface: 240.235	Volume: 343.25
Hydrophobic surface: 542.505	Hydrophilic surface: 100.249

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.