MMsINC Database Search


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MMsINC code: MMs03553369

Type: Neutral
Formula: C₂₂H₃₁N₃O₆S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)CCNS(=O)(=O)c1ccc(OCC)cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C22H31N3O6S2/c1-3-30-19-5-9-21(10-6-19)32(26,27)23-13-14-24-15-17-25(18-16-24)33(28,29)22-11-7-20(8-12-22)31-4-2/h5-12,23H,3-4,13-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5618 kcal/mol

Physical Properties
Molecular Weight: 497.637 g/mol	logS: -3.73267	SlogP: 1.7688	Reactive groups: 0

Topological Properties
Globularity: 0.0518922	Sterimol/B1: 2.23936	Sterimol/B2: 3.68222	Sterimol/B3: 4.35753
Sterimol/B4: 11.0996	Sterimol/L: 19.8572

Surface and Volume Properties
Accessible surface: 809.499	Positive charged surface: 524.722	Negative charged surface: 284.776	Volume: 448.125
Hydrophobic surface: 610.122	Hydrophilic surface: 199.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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

MMs03553370
PUBCHEM-ZINC06133055