MMsINC Database Search


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MMsINC code: MMs02300869

Type: Neutral
Formula: C₁₆H₂₀N₂O₆S₂

SMILES:

S(=O)(=O)(NC)c1ccc(OCCOc2ccc(S(=O)(=O)NC)cc2)cc1

InChI:

InChI=1/C16H20N2O6S2/c1-17-25(19,20)15-7-3-13(4-8-15)23-11-12-24-14-5-9-16(10-6-14)26(21,22)18-2/h3-10,17-18H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6441 kcal/mol

Physical Properties
Molecular Weight: 400.476 g/mol	logS: -2.95594	SlogP: 0.9606	Reactive groups: 0

Topological Properties
Globularity: 0.0259187	Sterimol/B1: 1.969	Sterimol/B2: 3.16001	Sterimol/B3: 4.33589
Sterimol/B4: 5.44398	Sterimol/L: 19.8695

Surface and Volume Properties
Accessible surface: 655.286	Positive charged surface: 410.877	Negative charged surface: 244.409	Volume: 337.75
Hydrophobic surface: 464.671	Hydrophilic surface: 190.615

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: 1

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Ions/Tautomers related molecules: no related molecules available.