MMsINC Database Search


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MMsINC code: MMs00167813

Type: Neutral
Formula: C₁₉H₂₄N₂O₆S₂

SMILES:

S(=O)(=O)(N1CCCN(S(=O)(=O)c2ccc(OC)cc2)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C19H24N2O6S2/c1-26-16-4-8-18(9-5-16)28(22,23)20-12-3-13-21(15-14-20)29(24,25)19-10-6-17(27-2)7-11-19/h4-11H,3,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1573 kcal/mol

Physical Properties
Molecular Weight: 440.541 g/mol	logS: -3.45771	SlogP: 1.7891	Reactive groups: 0

Topological Properties
Globularity: 0.166485	Sterimol/B1: 3.96276	Sterimol/B2: 4.89171	Sterimol/B3: 6.26037
Sterimol/B4: 6.61419	Sterimol/L: 16.123

Surface and Volume Properties
Accessible surface: 622.343	Positive charged surface: 435.561	Negative charged surface: 186.782	Volume: 381.75
Hydrophobic surface: 527.944	Hydrophilic surface: 94.399

Pharmacophoric Properties
Hydrogen bond donors: 0	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.