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MMsINC code: MMs03539498

Type: Ionized
Formula: C₁₁H₁₃Cl₂N₂O₅S-

SMILES:

ClC(Cl)C(=O)NC(C(O)c1ccc(S(=O)([O-])=[NH])cc1)CO

InChI:

InChI=1/C11H14Cl2N2O5S/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(4-2-6)21(14,19)20/h1-4,8-10,16-17H,5H2,(H3,14,15,18,19,20)/p-1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0752 kcal/mol

Physical Properties
Molecular Weight: 356.206 g/mol	logS: -2.78822	SlogP: 0.4878	Reactive groups: 0

Topological Properties
Globularity: 0.163202	Sterimol/B1: 2.47043	Sterimol/B2: 2.78209	Sterimol/B3: 4.69744
Sterimol/B4: 7.84679	Sterimol/L: 12.8465

Surface and Volume Properties
Accessible surface: 532.017	Positive charged surface: 201.581	Negative charged surface: 330.436	Volume: 273.875
Hydrophobic surface: 207.339	Hydrophilic surface: 324.678

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 3	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs03539497
PUBCHEM-ZINC06093265