MMsINC Database Search


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MMsINC code: MMs01526021

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₂O₆S

SMILES:

Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(OCC(=O)Nc1cc(Cl)c(OC)cc1)=O

InChI:

InChI=1/C20H22Cl2N2O6S/c1-4-24(5-2)31(27,28)14-7-8-16(21)15(11-14)20(26)30-12-19(25)23-13-6-9-18(29-3)17(22)10-13/h6-11H,4-5,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4612 kcal/mol

Physical Properties
Molecular Weight: 489.376 g/mol	logS: -5.84998	SlogP: 3.828	Reactive groups: 0

Topological Properties
Globularity: 0.0364085	Sterimol/B1: 2.17574	Sterimol/B2: 4.03541	Sterimol/B3: 5.76165
Sterimol/B4: 8.61525	Sterimol/L: 19.371

Surface and Volume Properties
Accessible surface: 740.969	Positive charged surface: 413.368	Negative charged surface: 327.602	Volume: 413.75
Hydrophobic surface: 570.276	Hydrophilic surface: 170.693

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.