MMsINC Database Search


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MMsINC code: MMs02402021

Type: Neutral
Formula: C₂₂H₃₂N₂O₁₀S₂

SMILES:

S(=O)(=O)(N(CCO)CCO)c1ccc(OCCOc2ccc(S(=O)(=O)N(CCO)CCO)cc2)c
c1

InChI:

InChI=1/C22H32N2O10S2/c25-13-9-23(10-14-26)35(29,30)21-5-1-19(2-6-21)33-17-18-34-20-3-7-22(8-4-20)36(31,32)24(11-15-27)12-16-28/h1-8,25-28H,9-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.501 kcal/mol

Physical Properties
Molecular Weight: 548.634 g/mol	logS: -2.29694	SlogP: -0.905	Reactive groups: 0

Topological Properties
Globularity: 0.0357896	Sterimol/B1: 2.61116	Sterimol/B2: 4.17217	Sterimol/B3: 4.88998
Sterimol/B4: 5.43101	Sterimol/L: 25.7569

Surface and Volume Properties
Accessible surface: 832.508	Positive charged surface: 589.886	Negative charged surface: 242.622	Volume: 476.625
Hydrophobic surface: 550.57	Hydrophilic surface: 281.938

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.