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ACROSORGANICS-ZINC01700242

MMsINC code: MMs00011382

Type: Ionized
Formula: C₆H₄ClO₃S-

SMILES:

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

InChI:

InChI=1/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8135 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 191.614 g/mol	logS: -2.24076	SlogP: 1.2441	Reactive groups: 0

Topological Properties
Globularity: 0.0501263	Sterimol/B1: 2.42582	Sterimol/B2: 2.53895	Sterimol/B3: 3.2251
Sterimol/B4: 4.86082	Sterimol/L: 10.4719

Surface and Volume Properties
Accessible surface: 325.45	Positive charged surface: 82.5119	Negative charged surface: 242.938	Volume: 140.875
Hydrophobic surface: 211.284	Hydrophilic surface: 114.166

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00011381
ACROSORGANICS-ZINC01700242