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MMsINC code: MMs01993178

Type: Ionized
Formula: C₁₅H₁₁ClNO₆S-

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(cc2)C(OC)=O)cc1C(=O)[O-]

InChI:

InChI=1/C15H12ClNO6S/c1-23-15(20)9-2-4-10(5-3-9)17-24(21,22)11-6-7-13(16)12(8-11)14(18)19/h2-8,17H,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8486 kcal/mol

Physical Properties
Molecular Weight: 368.773 g/mol	logS: -4.39259	SlogP: 1.2909	Reactive groups: 0

Topological Properties
Globularity: 0.227145	Sterimol/B1: 3.78849	Sterimol/B2: 4.8027	Sterimol/B3: 5.06329
Sterimol/B4: 5.84148	Sterimol/L: 14.0602

Surface and Volume Properties
Accessible surface: 552.729	Positive charged surface: 254.814	Negative charged surface: 297.915	Volume: 297.375
Hydrophobic surface: 350.01	Hydrophilic surface: 202.719

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:

MMs01993177
IFLAB-ZINC02685321