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ACROSORGANICS-ZINC00091633

MMsINC code: MMs00003929

Type: Ionized
Formula: C₇H₆NO₂S-

SMILES:

S(C)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C7H7NO2S/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4H,1H3,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3768 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.196 g/mol	logS: -1.68925	SlogP: 0.167	Reactive groups: 0

Topological Properties
Globularity: 0.0461652	Sterimol/B1: 2.73023	Sterimol/B2: 2.7455	Sterimol/B3: 4.53979
Sterimol/B4: 4.64653	Sterimol/L: 10.0626

Surface and Volume Properties
Accessible surface: 338.462	Positive charged surface: 166.576	Negative charged surface: 171.886	Volume: 147.25
Hydrophobic surface: 209.561	Hydrophilic surface: 128.901

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00003928
ACROSORGANICS-ZINC00091633