MMsINC Database Search


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MMsINC code: MMs01459709

Type: Neutral
Formula: C₂₂H₂₂N₂O₆S₂

SMILES:

s1cccc1CNC(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C22H22N2O6S2/c1-24(17-8-10-18(29-2)11-9-17)32(27,28)20-7-3-5-16(13-20)22(26)30-15-21(25)23-14-19-6-4-12-31-19/h3-13H,14-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2726 kcal/mol

Physical Properties
Molecular Weight: 474.558 g/mol	logS: -5.30155	SlogP: 3.3214	Reactive groups: 0

Topological Properties
Globularity: 0.041814	Sterimol/B1: 2.39572	Sterimol/B2: 3.022	Sterimol/B3: 5.23031
Sterimol/B4: 7.68255	Sterimol/L: 23.7855

Surface and Volume Properties
Accessible surface: 770.698	Positive charged surface: 443.855	Negative charged surface: 326.843	Volume: 420.625
Hydrophobic surface: 608.339	Hydrophilic surface: 162.359

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.