MMsINC Database Search


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MMsINC code: MMs00183366

Type: Ionized
Formula: C₁₈H₁₈ClN₂O₅S-

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H19ClN2O5S/c1-3-21(4-2)27(25,26)16-11-13(7-10-15(16)19)17(22)20-14-8-5-12(6-9-14)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2925 kcal/mol

Physical Properties
Molecular Weight: 409.87 g/mol	logS: -4.88699	SlogP: 1.9863	Reactive groups: 0

Topological Properties
Globularity: 0.0462968	Sterimol/B1: 2.06421	Sterimol/B2: 5.0877	Sterimol/B3: 5.66273
Sterimol/B4: 6.24026	Sterimol/L: 18.4092

Surface and Volume Properties
Accessible surface: 623.749	Positive charged surface: 298.82	Negative charged surface: 324.929	Volume: 355
Hydrophobic surface: 402.257	Hydrophilic surface: 221.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00183365
ASINEX-ZINC00826764