MMsINC Database Search


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MMsINC code: MMs02601317

Type: Ionized
Formula: C₁₃H₈Cl₂NO₄S-

SMILES:

Clc1ccc(Cl)cc1NS(=O)(=O)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H9Cl2NO4S/c14-9-3-6-11(15)12(7-9)16-21(19,20)10-4-1-8(2-5-10)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)=33.0715 kcal/mol

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

Topological Properties
Globularity: 0.282055	Sterimol/B1: 4.35395	Sterimol/B2: 4.66821	Sterimol/B3: 4.94177
Sterimol/B4: 5.14385	Sterimol/L: 12.7163

Surface and Volume Properties
Accessible surface: 484.212	Positive charged surface: 153.158	Negative charged surface: 331.053	Volume: 266.375
Hydrophobic surface: 313.325	Hydrophilic surface: 170.887

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:

MMs02601316
OTAVA-ZINC05553160