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ACROSORGANICS-ZINC01694250

MMsINC code: MMs00011250

Type: Ionized
Formula: C₆H₄ClO₂S-

SMILES:

Clc1ccc(S(=O)[O-])cc1

InChI:

InChI=1/C6H5ClO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2201 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 175.615 g/mol	logS: -2.39024	SlogP: 1.578	Reactive groups: 0

Topological Properties
Globularity: 0.062373	Sterimol/B1: 2.50259	Sterimol/B2: 3.08561	Sterimol/B3: 3.08606
Sterimol/B4: 5.11774	Sterimol/L: 10.4692

Surface and Volume Properties
Accessible surface: 317.426	Positive charged surface: 112.746	Negative charged surface: 204.68	Volume: 135.375
Hydrophobic surface: 245.137	Hydrophilic surface: 72.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs00011249
ACROSORGANICS-ZINC01694250