MMsINC Database Search


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MMsINC code: MMs02670096

Type: Ionized
Formula: C₁₃H₈Cl₂NO₄S-

SMILES:

Clc1cc(Cl)c(S(=O)(=O)Nc2ccccc2)cc1C(=O)[O-]

InChI:

InChI=1/C13H9Cl2NO4S/c14-10-7-11(15)12(6-9(10)13(17)18)21(19,20)16-8-4-2-1-3-5-8/h1-7,16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5951 kcal/mol

Physical Properties
Molecular Weight: 345.182 g/mol	logS: -4.74515	SlogP: 2.1577	Reactive groups: 0

Topological Properties
Globularity: 0.383615	Sterimol/B1: 2.96914	Sterimol/B2: 3.52539	Sterimol/B3: 5.47479
Sterimol/B4: 6.91644	Sterimol/L: 11.2809

Surface and Volume Properties
Accessible surface: 484.599	Positive charged surface: 160.842	Negative charged surface: 323.757	Volume: 265.875
Hydrophobic surface: 328.404	Hydrophilic surface: 156.195

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02670095
PUBCHEM-ZINC00386184