MMsINC Database Search


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MMsINC code: MMs02402023

Type: Neutral
Formula: C₂₀H₂₈N₂O₆S₂

SMILES:

S(=O)(=O)(NCCC)c1ccc(OCCOc2ccc(S(=O)(=O)NCCC)cc2)cc1

InChI:

InChI=1/C20H28N2O6S2/c1-3-13-21-29(23,24)19-9-5-17(6-10-19)27-15-16-28-18-7-11-20(12-8-18)30(25,26)22-14-4-2/h5-12,21-22H,3-4,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0664 kcal/mol

Physical Properties
Molecular Weight: 456.584 g/mol	logS: -4.0139	SlogP: 2.521	Reactive groups: 0

Topological Properties
Globularity: 0.0259758	Sterimol/B1: 1.969	Sterimol/B2: 3.39624	Sterimol/B3: 5.24804
Sterimol/B4: 7.48561	Sterimol/L: 22.9253

Surface and Volume Properties
Accessible surface: 775.316	Positive charged surface: 476.342	Negative charged surface: 298.975	Volume: 412.375
Hydrophobic surface: 553.618	Hydrophilic surface: 221.698

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.