MMsINC Database Search


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MMsINC code: MMs00222065

Type: Neutral
Formula: C₁₆H₁₈N₂O₆S₂

SMILES:

S(=O)(=O)(N(C)C)c1ccc(S(=O)(=O)NCc2cc3OCOc3cc2)cc1

InChI:

InChI=1/C16H18N2O6S2/c1-18(2)26(21,22)14-6-4-13(5-7-14)25(19,20)17-10-12-3-8-15-16(9-12)24-11-23-15/h3-9,17H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4259 kcal/mol

Physical Properties
Molecular Weight: 398.46 g/mol	logS: -2.85942	SlogP: 1.4105	Reactive groups: 0

Topological Properties
Globularity: 0.0619574	Sterimol/B1: 2.25074	Sterimol/B2: 4.52391	Sterimol/B3: 4.61444
Sterimol/B4: 5.72745	Sterimol/L: 19.4699

Surface and Volume Properties
Accessible surface: 608.635	Positive charged surface: 369.036	Negative charged surface: 239.598	Volume: 332
Hydrophobic surface: 415.718	Hydrophilic surface: 192.917

Pharmacophoric Properties
Hydrogen bond donors: 1	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.