MMsINC Database Search


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MMsINC code: MMs01276438

Type: Neutral
Formula: C₂₀H₁₆Cl₂N₂O₆S

SMILES:

Clc1cccc(Cl)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2occc2)cc1

InChI:

InChI=1/C20H16Cl2N2O6S/c21-16-4-1-5-17(22)19(16)24-18(25)12-30-20(26)13-6-8-15(9-7-13)31(27,28)23-11-14-3-2-10-29-14/h1-10,23H,11-12H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6615 kcal/mol

Physical Properties
Molecular Weight: 483.328 g/mol	logS: -6.58907	SlogP: 4.1268	Reactive groups: 0

Topological Properties
Globularity: 0.0519532	Sterimol/B1: 2.78378	Sterimol/B2: 3.75125	Sterimol/B3: 5.10008
Sterimol/B4: 7.31605	Sterimol/L: 20.4618

Surface and Volume Properties
Accessible surface: 732.659	Positive charged surface: 311.549	Negative charged surface: 421.11	Volume: 395.375
Hydrophobic surface: 555.572	Hydrophilic surface: 177.087

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.