MMsINC Database Search


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MMsINC code: MMs00049054

Type: Ionized
Formula: C₆H₄ClFNO₂S-

SMILES:

Clc1cc(S(=O)([O-])=[NH])c(F)cc1

InChI:

InChI=1/C6H4ClFNO2S/c7-4-1-2-5(8)6(3-4)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)=16.498 kcal/mol

Physical Properties
Molecular Weight: 208.62 g/mol	logS: -2.66515	SlogP: 1.4507	Reactive groups: 0

Topological Properties
Globularity: 0.0716218	Sterimol/B1: 3.15184	Sterimol/B2: 3.29656	Sterimol/B3: 3.56143
Sterimol/B4: 4.64961	Sterimol/L: 9.94306

Surface and Volume Properties
Accessible surface: 335.308	Positive charged surface: 89.0195	Negative charged surface: 246.288	Volume: 149.375
Hydrophobic surface: 229.578	Hydrophilic surface: 105.73

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:

MMs00049053
APOLLO-ZINC01081546