MMsINC Database Search


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MMsINC code: MMs00238243

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(S(=O)(=O)NCc2ccccc2OC)ccc1

InChI:

InChI=1/C18H22N2O5S2/c1-25-18-10-3-2-7-15(18)14-19-26(21,22)16-8-6-9-17(13-16)27(23,24)20-11-4-5-12-20/h2-3,6-10,13,19H,4-5,11-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.889 kcal/mol

Physical Properties
Molecular Weight: 410.515 g/mol	logS: -3.50708	SlogP: 2.2246	Reactive groups: 0

Topological Properties
Globularity: 0.0845947	Sterimol/B1: 2.94677	Sterimol/B2: 3.33621	Sterimol/B3: 6.41933
Sterimol/B4: 7.24471	Sterimol/L: 17.9665

Surface and Volume Properties
Accessible surface: 656.776	Positive charged surface: 404.223	Negative charged surface: 252.553	Volume: 357.875
Hydrophobic surface: 514.968	Hydrophilic surface: 141.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.