MMsINC Database Search


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MMsINC code: MMs00862022

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₆S

SMILES:

Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(Oc1cc(NC(=O)c2occc2)ccc1)=O

InChI:

InChI=1/C22H21ClN2O6S/c1-3-25(4-2)32(28,29)17-10-11-19(23)18(14-17)22(27)31-16-8-5-7-15(13-16)24-21(26)20-9-6-12-30-20/h5-14H,3-4H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0934 kcal/mol

Physical Properties
Molecular Weight: 476.937 g/mol	logS: -6.52277	SlogP: 4.435	Reactive groups: 0

Topological Properties
Globularity: 0.075978	Sterimol/B1: 3.7828	Sterimol/B2: 4.00385	Sterimol/B3: 5.51724
Sterimol/B4: 8.19952	Sterimol/L: 18.6495

Surface and Volume Properties
Accessible surface: 734.762	Positive charged surface: 376.93	Negative charged surface: 357.833	Volume: 414.375
Hydrophobic surface: 569.756	Hydrophilic surface: 165.006

Pharmacophoric Properties
Hydrogen bond donors: 1	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.