MMsINC Database Search


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MMsINC code: MMs01288231

Type: Ionized
Formula: C₁₃H₈Cl₂NO₄S-

SMILES:

Clc1cc(S(=O)(=O)Nc2ccc(cc2)C(=O)[O-])ccc1Cl

InChI:

InChI=1/C13H9Cl2NO4S/c14-11-6-5-10(7-12(11)15)21(19,20)16-9-3-1-8(2-4-9)13(17)18/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)=30.211 kcal/mol

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

Topological Properties
Globularity: 0.262938	Sterimol/B1: 3.30453	Sterimol/B2: 4.9137	Sterimol/B3: 5.34581
Sterimol/B4: 5.5841	Sterimol/L: 12.7993

Surface and Volume Properties
Accessible surface: 508.885	Positive charged surface: 163.627	Negative charged surface: 345.258	Volume: 265.875
Hydrophobic surface: 334.651	Hydrophilic surface: 174.234

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:

MMs01288230
ENAMINE-ZINC02884644