MMsINC Database Search


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MMsINC code: MMs00042592

Type: Ionized
Formula: C₆H₄Cl₂NO₂S-

SMILES:

Clc1cc(S(=O)([O-])=[NH])cc(Cl)c1

InChI:

InChI=1/C6H4Cl2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H-,9,10,11)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7139 kcal/mol

Physical Properties
Molecular Weight: 225.075 g/mol	logS: -3.10446	SlogP: 1.965	Reactive groups: 0

Topological Properties
Globularity: 0.0956545	Sterimol/B1: 2.84057	Sterimol/B2: 3.29062	Sterimol/B3: 3.38102
Sterimol/B4: 6.08176	Sterimol/L: 9.76316

Surface and Volume Properties
Accessible surface: 360.293	Positive charged surface: 80.6592	Negative charged surface: 279.634	Volume: 161
Hydrophobic surface: 254.901	Hydrophilic surface: 105.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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:

MMs00042591
APOLLO-ZINC00090873