MMsINC Database Search


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MMsINC code: MMs02672061

Type: Ionized
Formula: C₉H₁₀ClN₂O₄S-

SMILES:

Clc1cc(S(=O)(=O)NCC(=O)[O-])c(N)cc1C

InChI:

InChI=1/C9H11ClN2O4S/c1-5-2-7(11)8(3-6(5)10)17(15,16)12-4-9(13)14/h2-3,12H,4,11H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4777 kcal/mol

Physical Properties
Molecular Weight: 277.708 g/mol	logS: -2.09479	SlogP: -0.74118	Reactive groups: 0

Topological Properties
Globularity: 0.18689	Sterimol/B1: 3.72988	Sterimol/B2: 4.01817	Sterimol/B3: 4.39325
Sterimol/B4: 5.41817	Sterimol/L: 11.3699

Surface and Volume Properties
Accessible surface: 424.498	Positive charged surface: 186.313	Negative charged surface: 238.185	Volume: 217.75
Hydrophobic surface: 225.922	Hydrophilic surface: 198.576

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

MMs02672060
PUBCHEM-ZINC00392061