MMsINC Database Search


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MMsINC code: MMs00161829

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1c(OC)cccc1OC)c1ccccc1

InChI:

InChI=1/C19H22N2O5S/c1-25-16-9-6-10-17(26-2)18(16)19(22)20-11-13-21(14-12-20)27(23,24)15-7-4-3-5-8-15/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.132 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.38252	SlogP: 1.8505	Reactive groups: 0

Topological Properties
Globularity: 0.106878	Sterimol/B1: 2.56949	Sterimol/B2: 3.28425	Sterimol/B3: 5.0218
Sterimol/B4: 7.80562	Sterimol/L: 16.3839

Surface and Volume Properties
Accessible surface: 623.928	Positive charged surface: 418.043	Negative charged surface: 205.885	Volume: 355.625
Hydrophobic surface: 535.823	Hydrophilic surface: 88.105

Pharmacophoric Properties
Hydrogen bond donors: 0	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.