MMsINC Database Search


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MMsINC code: MMs01296440

Type: Ionized
Formula: C₁₃H₈Cl₂NO₄S-

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H9Cl2NO4S/c14-8-5-6-10(15)12(7-8)21(19,20)16-11-4-2-1-3-9(11)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)=10.3565 kcal/mol

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

Topological Properties
Globularity: 0.373445	Sterimol/B1: 3.88771	Sterimol/B2: 4.31344	Sterimol/B3: 4.98028
Sterimol/B4: 6.31796	Sterimol/L: 11.1519

Surface and Volume Properties
Accessible surface: 465.552	Positive charged surface: 151.57	Negative charged surface: 313.982	Volume: 264
Hydrophobic surface: 338.756	Hydrophilic surface: 126.796

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:

MMs01296439
ENAMINE-ZINC03177775