MMsINC Database Search


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MMsINC code: MMs00172575

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(Oc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1

InChI:

InChI=1/C20H24N2O5S2/c23-28(24,21-13-1-2-14-21)19-9-5-17(6-10-19)27-18-7-11-20(12-8-18)29(25,26)22-15-3-4-16-22/h5-12H,1-4,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0072 kcal/mol

Physical Properties
Molecular Weight: 436.553 g/mol	logS: -4.09947	SlogP: 3.0479	Reactive groups: 0

Topological Properties
Globularity: 0.0506007	Sterimol/B1: 3.44181	Sterimol/B2: 4.05022	Sterimol/B3: 4.17475
Sterimol/B4: 5.6566	Sterimol/L: 19.8136

Surface and Volume Properties
Accessible surface: 685.155	Positive charged surface: 431.336	Negative charged surface: 253.819	Volume: 383
Hydrophobic surface: 566.529	Hydrophilic surface: 118.626

Pharmacophoric Properties
Hydrogen bond donors: 0	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.