MMsINC Database Search


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MMsINC code: MMs00902467

Type: Neutral
Formula: C₂₂H₃₂N₂O₅S₂

SMILES:

S(=O)(=O)(NCCC(C)C)c1ccc(Oc2ccc(S(=O)(=O)NCCC(C)C)cc2)cc1

InChI:

InChI=1/C22H32N2O5S2/c1-17(2)13-15-23-30(25,26)21-9-5-19(6-10-21)29-20-7-11-22(12-8-20)31(27,28)24-16-14-18(3)4/h5-12,17-18,23-24H,13-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1174 kcal/mol

Physical Properties
Molecular Weight: 468.639 g/mol	logS: -5.96239	SlogP: 4.1277	Reactive groups: 0

Topological Properties
Globularity: 0.0402568	Sterimol/B1: 3.43219	Sterimol/B2: 3.87224	Sterimol/B3: 5.70767
Sterimol/B4: 6.87689	Sterimol/L: 22.1015

Surface and Volume Properties
Accessible surface: 793.212	Positive charged surface: 476.47	Negative charged surface: 316.742	Volume: 437.25
Hydrophobic surface: 544.463	Hydrophilic surface: 248.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.