MMsINC Database Search


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MMsINC code: MMs02611362

Type: Neutral
Formula: C₁₉H₂₄N₂O₆S₃

SMILES:

S(=O)(=O)(C)c1ccccc1S(=O)(=O)N1CCCN(CC1)c1ccc(S(=O)(=O)C)cc1

InChI:

InChI=1/C19H24N2O6S3/c1-28(22,23)17-10-8-16(9-11-17)20-12-5-13-21(15-14-20)30(26,27)19-7-4-3-6-18(19)29(2,24)25/h3-4,6-11H,5,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.933 kcal/mol

Physical Properties
Molecular Weight: 472.607 g/mol	logS: -3.65218	SlogP: 1.3946	Reactive groups: 0

Topological Properties
Globularity: 0.0823068	Sterimol/B1: 2.63485	Sterimol/B2: 4.65193	Sterimol/B3: 5.46044
Sterimol/B4: 5.61226	Sterimol/L: 18.5678

Surface and Volume Properties
Accessible surface: 636.127	Positive charged surface: 342.389	Negative charged surface: 293.738	Volume: 390.125
Hydrophobic surface: 476.422	Hydrophilic surface: 159.705

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.