MMsINC Database Search


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MMsINC code: MMs00185339

Type: Neutral
Formula: C₁₈H₂₂N₂O₆S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C18H22N2O6S2/c1-25-15-3-7-17(8-4-15)27(21,22)19-11-13-20(14-12-19)28(23,24)18-9-5-16(26-2)6-10-18/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.921 kcal/mol

Physical Properties
Molecular Weight: 426.514 g/mol	logS: -3.25594	SlogP: 1.399	Reactive groups: 0

Topological Properties
Globularity: 0.0430597	Sterimol/B1: 2.3469	Sterimol/B2: 3.3688	Sterimol/B3: 4.89726
Sterimol/B4: 5.12885	Sterimol/L: 21.5869

Surface and Volume Properties
Accessible surface: 656.73	Positive charged surface: 423.565	Negative charged surface: 233.165	Volume: 369
Hydrophobic surface: 528.179	Hydrophilic surface: 128.551

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.