MMsINC Database Search


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MMsINC code: MMs03816265

Type: Neutral
Formula: C₂₂H₃₂N₂O₆S₂

SMILES:

S(=O)(=O)(NCCCCCCNS(=O)(=O)c1ccc(OCC)cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C22H32N2O6S2/c1-3-29-19-9-13-21(14-10-19)31(25,26)23-17-7-5-6-8-18-24-32(27,28)22-15-11-20(12-16-22)30-4-2/h9-16,23-24H,3-8,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9391 kcal/mol

Physical Properties
Molecular Weight: 484.638 g/mol	logS: -4.41744	SlogP: 3.3012	Reactive groups: 0

Topological Properties
Globularity: 0.0933231	Sterimol/B1: 2.39916	Sterimol/B2: 3.40024	Sterimol/B3: 7.96489
Sterimol/B4: 8.2172	Sterimol/L: 23.3312

Surface and Volume Properties
Accessible surface: 845.839	Positive charged surface: 536.489	Negative charged surface: 309.35	Volume: 442
Hydrophobic surface: 617.722	Hydrophilic surface: 228.117

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.