MMsINC Database Search


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MMsINC code: MMs00161868

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(OC)c(OC)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.107 kcal/mol

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

Topological Properties
Globularity: 0.165948	Sterimol/B1: 2.13215	Sterimol/B2: 3.69751	Sterimol/B3: 6.01681
Sterimol/B4: 7.37464	Sterimol/L: 16.7591

Surface and Volume Properties
Accessible surface: 637.29	Positive charged surface: 434.222	Negative charged surface: 203.068	Volume: 353.5
Hydrophobic surface: 532.075	Hydrophilic surface: 105.215

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.