MMsINC Database Search


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MMsINC code: MMs02521324

Type: Ionized
Formula: C₁₀H₁₁ClNO₄S-

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)[O-])ccc1C

InChI:

InChI=1/C10H12ClNO4S/c1-7-3-4-8(5-9(7)11)12(6-10(13)14)17(2,15)16/h3-5H,6H2,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0408 kcal/mol

Physical Properties
Molecular Weight: 276.72 g/mol	logS: -2.44949	SlogP: 0.16432	Reactive groups: 0

Topological Properties
Globularity: 0.158823	Sterimol/B1: 3.26915	Sterimol/B2: 4.03846	Sterimol/B3: 4.24851
Sterimol/B4: 5.00729	Sterimol/L: 11.6847

Surface and Volume Properties
Accessible surface: 448.428	Positive charged surface: 191.011	Negative charged surface: 257.417	Volume: 226.875
Hydrophobic surface: 308.563	Hydrophilic surface: 139.865

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02521323
NIH-ZINC00379564